A Centre of Excellence in Computational Biomedicine

Resultado final

Definition of the incubation plan, description of its components and implementation strategy. Software documentation and usage summary. Best practice for documentation, regression tests, benchmarking, etc.

Second Report on Fast Track Applications

Second report on research outcomes from fast track applications including a first best practices section to help external users of the underlying codes to quickly set up their own applications eg in the context of task 24

Dissemination Action Plan

A detailed and comprehensive report on the dissemination actions that will be carried out by the project.

Intermediate Report on VVUQ, Exemplar Research Integration and Community Applications

This report will describe the results of VVUQ technique application in Task 25 and the exemplar integration research as well as review achievements with community application codes

CompBioMed2 Compute and Data Services Strategic Plan

This deliverable will define of the strategies for the design of services portfolio and the operational service processes needed for the maintenance and delivery of CompBioMed compute and data services.

First Report on VVUQ Strategies and Community Application Codes

This report will describe the VVUQ strategies and techniques developed in Task 25 and review the community application codes with best prospects for parallelisation and deployment by Task 24

Project Handbook

WP1 will produce a project handbook outlining the project’s procedures, legal obligations and reporting processes, to assist each partner.

First Report on Fast Track Application Readiness

Report on the applications and research being undertaken within the CompBioMed2 environment based on the initial, Fast Track deployment.

Report on Dissemination and Innovation

A report on dissemination and innovation activities produced by the project at the midterm point

Quality Assurance Plan

To manage the project’s quality control process, a Quality Assurance Plan will be created to assist internal reviewers in monitoring all deliverables before they are finalised and submitted to the Commission. The deliverable will also contain a detailed risk analysis and contingency planning.

Report on Establishment of the Community Engagement

A report on the report on the establishment of the users’ engagement portal and of the HPC-M community of practice.

Ethics Report

This report will be initiated in M6 and maintained as a running log of the types of data used in CompBioMed2. The report will keep detailed information on the procedures for data collection, storage, protection, retention, and destruction, and confirmation that they comply with national and EU legislation.

Advanced Report on Biomedical Applications

Technical report on results of code improvement focussing on robustness efficiency usability etc Report on software incubation

Report on Maintenance and Development of CompBioMed Computational Services

This report will describe the status of the CompBioMed service portfolio at the halfway point of the project lifetime For each of the identified services we will provide a technical description of its components access mechanism used and einfrastructure usage

Analytics Requirements Analysis

This report will assess the potential for applying analytics techniques to CompBioMed2 project data

Innovation Plan

A detailed innovation plan, to be adhered to by all members of the consortium, to promote the innovation and commercialisation aspects of this project.

Data Management Plan

Task 3.1 will produce an initial Data Management Plan for the project. This will be updated over the course of the project as its needs evolve.

Publicaciones

Investigating the mechanical response of paediatric bone under bending and torsion using finite element analysis

Autores: Zainab Altai, Marco Viceconti, Amaka C. Offiah, Xinshan Li
Publicado en: Biomechanics and Modeling in Mechanobiology, Edición 17/4, 2018, Página(s) 1001-1009, ISSN 1617-7959
Editor: Springer Verlag
DOI: 10.1007/s10237-018-1008-9

Time-efficient three-dimensional transmural scar assessment provides relevant substrate characterization for ventricular tachycardia features and long-term recurrences in ischemic cardiomyopathy

Autores: Susana Merino-Caviedes, Lilian K. Gutierrez, José Manuel Alfonso-Almazán, Santiago Sanz-Estébanez, Lucilio Cordero-Grande, Jorge G. Quintanilla, Javier Sánchez-González, Manuel Marina-Breysse, Carlos Galán-Arriola, Daniel Enríquez-Vázquez, Carlos Torres, Gonzalo Pizarro, Borja Ibáñez, Rafael Peinado, Jose Luis Merino, Julián Pérez-Villacastín, José Jalife, Mariña López-Yunta, Maria
Publicado en: Scientific Reports, Edición 11, 2022, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-021-97399-w

Three-dimensional analysis of blood platelet spreading using digital holographic microscopy: a statistical study of the differential effect of coatings in healthy volunteers and dialyzed patients

Autores: Jérôme Dohet-Eraly, Karim Zouaoui Boudjeltia, Alexandre Rousseau, Patrick Queeckers, Christophe Lelubre, Jean-Marc Desmet, Bastien Chopard, Catherine Yourassowsky, Frank Dubois
Publicado en: Biomedical Optics Express, Edición 13, 2022, Página(s) 502, ISSN 2156-7085
Editor: The Optical Society
DOI: 10.1364/boe.448817

Coarse graining molecular dynamics with graph neural networks

Autores: Brooke E. Husic, Nicholas E. Charron, Dominik Lemm, Jiang Wang, Adrià Pérez, Maciej Majewski, Andreas Krämer, Yaoyi Chen, Simon Olsson, Gianni de Fabritiis, Frank Noé, Cecilia Clementi
Publicado en: The Journal of Chemical Physics, Edición 153/19, 2020, Página(s) 194101, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0026133

HPC compact quasi-Newton algorithm for interface problems

Autores: Alfonso Santiago, Miguel Zavala-Aké, Ricard Borrell, Guillaume Houzeaux, Mariano Vázquez
Publicado en: Journal of Fluids and Structures, Edición 96, 2020, Página(s) 103009, ISSN 0889-9746
Editor: Academic Press
DOI: 10.1016/j.jfluidstructs.2020.103009

Uncertainty quantification in classical molecular dynamics

Autores: Shunzhou Wan, Robert C. Sinclair, Peter V. Coveney
Publicado en: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Edición 379/2197, 2021, ISSN 1364-503X
Editor: Royal Society of London
DOI: 10.1098/rsta.2020.0082

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

Autores: Shunzhou Wan, Agastya P. Bhati, Stefan J. Zasada, Peter V. Coveney
Publicado en: Interface Focus, Edición 10, 2023, Página(s) 20200007, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2020.0007

Equivariant Graph Neural Networks for Toxicity Prediction

Autores: Julian Cremer; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Djork-Arné Clevert; Gianni De Fabritiis
Publicado en: Crossref, Edición 40, 2023, ISSN 0000-0000
Editor: ACS
DOI: 10.26434/chemrxiv-2023-9kb55

Experimental validation of a subject-specific finite element model of lumbar spine segment using digital image correlation

Autores: Chiara Garavelli, Cristina Curreli, Marco Palanca, Alessandra Aldieri, Luca Cristofolini, Marco Viceconti
Publicado en: PLOS ONE, Edición 17, 2022, Página(s) e0272529, ISSN 1932-6203
Editor: Public Library of Science
DOI: 10.1371/journal.pone.0272529

Large‐Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene‐Based Composites

Autores: James L. Suter, Maxime Vassaux, Peter V. Coveney
Publicado en: Advanced Materials, Edición 35, 2023, ISSN 0935-9648
Editor: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202302237

Human Purkinje in silico model enables mechanistic investigations into automaticity and pro-arrhythmic abnormalities

Autores: Cristian Trovato, Elisa Passini, Norbert Nagy, András Varró, Najah Abi-Gerges, Stefano Severi, Blanca Rodriguez
Publicado en: Journal of Molecular and Cellular Cardiology, Edición 142, 2020, Página(s) 24-38, ISSN 0022-2828
Editor: Academic Press
DOI: 10.1016/j.yjmcc.2020.04.001

Development and performance of a HemeLB GPU code for human-scale blood flow simulation

Autores: I. Zacharoudiou, J.W.S. McCullough, P.V. Coveney
Publicado en: Computer Physics Communications, Edición 282, 2024, Página(s) 108548, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2022.108548

A particle-based model for endothelial cell migration under flow conditions

Autores: P. S. Zun, A. J. Narracott, P. C. Evans, B. J. M. van Rooij, A. G. Hoekstra
Publicado en: Biomechanics and Modeling in Mechanobiology, Edición 19/2, 2020, Página(s) 681-692, ISSN 1617-7959
Editor: Springer Verlag
DOI: 10.1007/s10237-019-01239-w

Location-Specific Comparison Between a 3D In-Stent Restenosis Model and Micro-CT and Histology Data from Porcine In Vivo Experiments

Autores: P. S. Zun, A. J. Narracott, C. Chiastra, J. Gunn, A. G. Hoekstra
Publicado en: Cardiovascular Engineering and Technology, Edición 10/4, 2019, Página(s) 568-582, ISSN 1869-408X
Editor: Springer Pub. Co.,
DOI: 10.1007/s13239-019-00431-4

Statistical Properties of a Virtual Cohort for In Silico Trials Generated with a Statistical Anatomy Atlas

Autores: Antonino A. La Mattina, Fabio Baruffaldi, Mark Taylor, Marco Viceconti
Publicado en: Annals of Biomedical Engineering, Edición 51, 2023, Página(s) 117-124, ISSN 0090-6964
Editor: Kluwer Academic Publishers
DOI: 10.1007/s10439-022-03050-8

Machine learning coarse-grained potentials of protein thermodynamics

Autores: Majewski; Maciej; Pérez; Adrià; Thölke; Philipp; Doerr; Stefan; Charron; Nicholas E.; Giorgino; Toni; Husic; Brooke E.; Clementi; Cecilia; Noe; Frank; De Fabritiis; Gianni
Publicado en: Nature communications 14 (2023): 1–13. doi:10.1038/s41467-023-41343-1, Edición 37, 2023, ISSN 0000-0000
Editor: Nature
DOI: 10.1038/s41467-023-41343-1

Stochastic PCA-Based Bone Models from Inverse Transform Sampling: Proof of Concept for Mandibles and Proximal Femurs

Autores: Giulia Pascoletti, Alessandra Aldieri, Mara Terzini, Pinaki Bhattacharya, Michele Calì, Elisabetta M. Zanetti
Publicado en: Applied Sciences, Edición 11, 2024, Página(s) 5204, ISSN 2076-3417
Editor: MDPI
DOI: 10.3390/app11115204

Reducing the Complexity of Musculoskeletal Models Using Gaussian Process Emulators

Autores: Ivan Benemerito, Erica Montefiori, Alberto Marzo and Claudia Mazzà
Publicado en: Applied Sciences, 2022, ISSN 2076-3417
Editor: MDPI
DOI: 10.3390/app122412932

Evaluation of patient tissue selection methods for deriving equivalent density calibration for femoral bone quantitative CT analyses

Autores: C. Winsor, X. Li, M. Qasim, C.R. Henak, P.J. Pickhardt, H. Ploeg, M. Viceconti
Publicado en: Bone, Edición 143, 2021, Página(s) 115759, ISSN 8756-3282
Editor: Elsevier BV
DOI: 10.1016/j.bone.2020.115759

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Autores: Agastya P. Bhati, Peter V. Coveney
Publicado en: Journal of Chemical Theory and Computation, Edición 18, 2023, Página(s) 2687-2702, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.1c01288

A multiscale computational framework to evaluate flow alterations during mechanical thrombectomy for treatment of ischaemic stroke

Autores: Ivan Benemerito; Ivan Benemerito; Ahmed Mustafa; Ahmed Mustafa; Ning Wang; Ning Wang; Ana Paula Narata; Andrew Narracott; Andrew Narracott; Alberto Marzo; Alberto Marzo
Publicado en: Frontiers in Cardiovascular Medicine, Vol 10 (2023), Edición 50, 2023, ISSN 0000-0000
Editor: Frontiers
DOI: 10.3389/fcvm.2023.1117449

Application of the ESMACS Binding Free Energy Protocol to a Multi‐Binding Site Lactate Dehydogenase A Ligand Dataset

Autores: David W. Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman van Vlijmen, Gary Tresadern, Peter V. Coveney
Publicado en: Advanced Theory and Simulations, Edición 3/1, 2019, Página(s) 1900194, ISSN 2513-0390
Editor: John Wiley & Sons
DOI: 10.1002/adts.201900194

Computational biomedicine. Part II: organs and systems

Autores: Peter V. Coveney, Alfons Hoekstra, Blanca Rodriguez, Marco Viceconti
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20200082, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2020.0082

Supporting_material_compbiomed_conference_paper3_clean.pdf from Haemodynamic flow conditions at the initiation of high-shear platelet aggregation: a combined in vitro and cellular in silico study

Autores: Rooij, B.J.M. Van; Závodszky, G.; Hoekstra, A.G.; Ku, D.N.
Publicado en: Interface Focus, Edición 7, 2020, ISSN 0000-0000
Editor: The Royal Society
DOI: 10.6084/m9.figshare.13272993

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

Autores: Maxime Vassaux, Shunzhou Wan, Wouter Edeling, Peter V. Coveney
Publicado en: Journal of Chemical Theory and Computation, Edición 17, 2023, Página(s) 5187-5197, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.1c00526

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Autores: Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Dario Alfè, Peter V. Coveney
Publicado en: Molecular Systems Design & Engineering, Edición 7, 2024, Página(s) 123-131, ISSN 2058-9689
Editor: The Royal Society of Chemistry
DOI: 10.1039/d1me00124h

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Autores: Vytautas Gapsys, Laura Pérez-Benito, Matteo Aldeghi, Daniel Seeliger, Herman van Vlijmen, Gary Tresadern, Bert L. de Groot
Publicado en: Chemical Science, Edición 11/4, 2020, Página(s) 1140-1152, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c9sc03754c

High arrhythmic risk in antero-septal acute myocardial ischemia is explained by increased transmural reentry occurrence

Autores: Hector Martinez-Navarro, Ana Mincholé, Alfonso Bueno-Orovio, Blanca Rodriguez
Publicado en: Scientific Reports, Edición 9/1, 2019, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-019-53221-2

Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow

Autores: Jon W. S. McCullough, Peter V. Coveney
Publicado en: Scientific Reports, Edición 14, 2024, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-024-61708-w

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

Autores: Mateusz K. Bieniek, Alexander D. Wade, Agastya P. Bhati, Shunzhou Wan, Peter V. Coveney
Publicado en: Journal of Chemical Information and Modeling, Edición 63, 2023, Página(s) 718-724, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.2c01596

A porous circulation model of the human brain for in silico clinical trials in ischaemic stroke

Autores: T. I. Józsa, R. M. Padmos, N. Samuels, W. K. El-Bouri, A. G. Hoekstra, S. J. Payne
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20190127, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0127

Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

Autores: Alice E. Brankin, Philip W. Fowler
Publicado en: Journal of Computational Chemistry, Edición 43, 2023, Página(s) 1771-1782, ISSN 0192-8651
Editor: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26979

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

Autores: Shunzhou Wan, Agastya P. Bhati, Peter V. Coveney
Publicado en: Journal of Chemical Theory and Computation, Edición 19, 2023, Página(s) 7846-7860, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00842

SkeleDock: A Web Application for Scaffold Docking in PlayMolecule

Autores: Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis
Publicado en: Journal of Chemical Information and Modeling, Edición 60/6, 2020, Página(s) 2673-2677, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.0c00143

Comparison of the Simulated Response of Three in Silico Human Stem Cell-Derived Cardiomyocytes Models and in Vitro Data Under 15 Drug Actions

Autores: Michelangelo Paci, Jussi T. Koivumäki, Hua Rong Lu, David J. Gallacher, Elisa Passini, Blanca Rodriguez
Publicado en: Frontiers in Pharmacology, Edición 12, 2021, ISSN 1663-9812
Editor: Frontiers Media S.A.
DOI: 10.3389/fphar.2021.604713

Applicability assessment of a stent-retriever thrombectomy finite-element model

Autores: Giulia Luraghi, Jose Felix Rodriguez Matas, Gabriele Dubini, Francesca Berti, Sara Bridio, Sharon Duffy, Anushree Dwivedi, Ray McCarthy, Behrooz Fereidoonnezhad, Patrick McGarry, Charles B. L. M. Majoie, Francesco Migliavacca, null null
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20190123, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0123

The effect of protein mutations on drug binding suggests ensuing personalised drug selection

Autores: Shunzhou Wan, Deepak Kumar, Valentin Ilyin, Ussama Al Homsi, Gulab Sher, Alexander Knuth, Peter V. Coveney
Publicado en: Scientific Reports, Edición 11, 2022, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-021-92785-w

Deep medical image analysis with representation learning and neuromorphic computing

Autores: N. Getty, T. Brettin, D. Jin, R. Stevens, F. Xia
Publicado en: Interface Focus, Edición 11, 2021, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0122

High fidelity blood flow in a patient-specific arteriovenous fistula

Autores: J. W. S. McCullough, P. V. Coveney
Publicado en: Scientific Reports, Edición 11, 2023, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-021-01435-8

Drug‐induced shortening of the electromechanical window is an effective biomarker for in silico prediction of clinical risk of arrhythmias

Autores: Elisa Passini, Cristian Trovato, Pierre Morissette, Frederick Sannajust, Alfonso Bueno‐Orovio, Blanca Rodriguez
Publicado en: British Journal of Pharmacology, Edición 176, 2023, Página(s) 3819-3833, ISSN 0007-1188
Editor: Wiley-Blackwell
DOI: 10.1111/bph.14786

Bridging the computational gap between mesoscopic and continuum modeling of red blood cells for fully resolved blood flow

Autores: Christos Kotsalos, Jonas Latt, Bastien Chopard
Publicado en: Journal of Computational Physics, Edición 398, 2019, Página(s) 108905, ISSN 0021-9991
Editor: Academic Press
DOI: 10.1016/j.jcp.2019.108905

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

Autores: Agastya P. Bhati, Shunzhou Wan, Dario Alfè, Austin R. Clyde, Mathis Bode, Li Tan, Mikhail Titov, Andre Merzky, Matteo Turilli, Shantenu Jha, Roger R. Highfield, Walter Rocchia, Nicola Scafuri, Sauro Succi, Dieter Kranzlmüller, Gerald Mathias, David Wifling, Yann Donon, Alberto Di Meglio, Sofia Vallecorsa, Heng Ma, Anda Trifan, Arvind Ramanathan, Tom Brettin, Alexander Partin, Fangfang Xia, Xiaot
Publicado en: Interface Focus, Edición 11, 2023, ISSN 2042-8901
Editor: The Royal Society
DOI: 10.1098/rsfs.2021.0018

Human biventricular electromechanical simulations on the progression of electrocardiographic and mechanical abnormalities in post-myocardial infarction

Autores: Zhinuo J Wang, Alfonso Santiago, Xin Zhou, Lei Wang, Francesca Margara, Francesc Levrero-Florencio, Arka Das, Chris Kelly, Erica Dall'Armellina, Mariano Vazquez, Blanca Rodriguez
Publicado en: EP Europace, Edición 23, 2021, Página(s) i143-i152, ISSN 1099-5129
Editor: Oxford University Press
DOI: 10.1093/europace/euaa405

Biorheology of occlusive thrombi formation under high shear: in vitro growth and shrinkage

Autores: Britt J. M. van Rooij, Gábor Závodszky, Alfons G. Hoekstra, David N. Ku
Publicado en: Scientific Reports, Edición 10/1, 2020, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-020-74518-7

Implementation Details of the Reconstruction Pipeline and Electrophysiological Inference Results from A completely automated pipeline for 3D reconstruction of human heart from 2D cine magnetic resonance slices

Autores: Banerjee, Abhirup; Camps, Julià; Zacur, Ernesto; Andrews, Christopher M.; Rudy, Yoram; Choudhury, Robin P.; Rodriguez, Blanca; Grau, Vicente
Publicado en: Philosophical Transactions A, Edición 32, 2021, ISSN 0000-0000
Editor: The Royal Society
DOI: 10.6084/m9.figshare.15656924

Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method

Autores: Alexander Heifetz, Inaki Morao, M. Madan Babu, Tim James, Michelle W. Y. Southey, Dmitri G. Fedorov, Matteo Aldeghi, Michael J. Bodkin, Andrea Townsend-Nicholson
Publicado en: Journal of Chemical Theory and Computation, Edición 16/4, 2020, Página(s) 2814-2824, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.9b01136

TorchMD: A Deep Learning Framework for Molecular Simulations

Autores: Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noe, Toni Giorgino, Gianni De Fabritiis
Publicado en: Journal of Chemical Theory and Computation, Edición 17/4, 2021, Página(s) 2355-2363, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c01343

Parallel Multiphysics Coupling: Algorithmic and Computational Performances

Autores: G. Houzeaux, M. Garcia-Gasulla, J. C. Cajas, R. Borrell, A. Santiago, C. Moulinec, M. Vázquez
Publicado en: International Journal of Computational Fluid Dynamics, Edición 34, 2023, Página(s) 486-507, ISSN 1061-8562
Editor: Taylor & Francis
DOI: 10.1080/10618562.2020.1783440

Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics

Autores: Pablo Herrera-Nieto; Adrià Pérez; Gianni De Fabritiis
Publicado en: Crossref, Edición 28, 2023, ISSN 0000-0000
Editor: ACS
DOI: 10.1021/acs.jctc.3c00008

Enhanced single-node lattice Boltzmann boundary condition for fluid flows

Autores: Francesco Marson, Yann Thorimbert, Bastien Chopard, Irina Ginzburg, Jonas Latt
Publicado en: Physical Review E, Edición 103, 2021, ISSN 2470-0045
Editor: APS
DOI: 10.1103/physreve.103.053308

Multi-Domain Variational Autoencoders for Combined Modeling of MRI-Based Biventricular Anatomy and ECG-Based Cardiac Electrophysiology

Autores: Marcel Beetz, Abhirup Banerjee, Vicente Grau
Publicado en: Frontiers in Physiology, Edición 13, 2022, ISSN 1664-042X
Editor: Frontiers Research Foundation
DOI: 10.3389/fphys.2022.886723

Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

Autores: Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney
Publicado en: Journal of Chemical Theory and Computation, Edición 19, 2023, Página(s) 3359-3378, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00020

A systematic approach to the scale separation problem in the development of multiscale models

Autores: Pinaki Bhattacharya, Qiao Li, Damien Lacroix, Visakan Kadirkamanathan, Marco Viceconti
Publicado en: PLOS ONE, Edición 16, 2021, Página(s) e0251297, ISSN 1932-6203
Editor: Public Library of Science
DOI: 10.1371/journal.pone.0251297

AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations

Autores: Pablo Herrera-Nieto; Adrià Pérez; Gianni De Fabritiis; Gianni De Fabritiis; Stefan Doerr
Publicado en: Crossref, Edición 59, 2020, ISSN 0000-0000
Editor: ACS
DOI: 10.1021/acs.jctc.0c00205

A completely automated pipeline for 3D reconstruction of human heart from 2D cine magnetic resonance slices.

Autores: Banerjee, A; Camps, J; Zacur, E; Andrews, CM; Rudy, Y; Choudhury, RP; Rodriguez, B; Grau, V
Publicado en: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Edición 41, 2021, ISSN 1471-2962
Editor: The Royal Society
DOI: 10.1098/rsta.2020.0257

Supplemental Figures and Table from How quickly can we predict trimethoprim resistance using alchemical free energy methods?

Autores: Fowler, Philip W
Publicado en: Interface Focus, Edición 2, 2020, ISSN 0000-0000
Editor: The Royal Society
DOI: 10.6084/m9.figshare.12979029

Interpretable cardiac anatomy modeling using variational mesh autoencoders

Autores: Marcel Beetz, Jorge Corral Acero, Abhirup Banerjee, Ingo Eitel, Ernesto Zacur, Torben Lange, Thomas Stiermaier, Ruben Evertz, Sören J. Backhaus, Holger Thiele, Alfonso Bueno-Orovio, Pablo Lamata, Andreas Schuster, Vicente Grau
Publicado en: Frontiers in Cardiovascular Medicine, Edición 9, 2022, ISSN 2297-055X
Editor: Frontiers
DOI: 10.3389/fcvm.2022.983868

Sensitivity analysis of a strongly-coupled human-based electromechanical cardiac model: Effect of mechanical parameters on physiologically relevant biomarkers

Autores: F. Levrero-Florencio, F. Margara, E. Zacur, A. Bueno-Orovio, Z.J. Wang, A. Santiago, J. Aguado-Sierra, G. Houzeaux, V. Grau, D. Kay, M. Vázquez, R. Ruiz-Baier, B. Rodriguez
Publicado en: Computer Methods in Applied Mechanics and Engineering, Edición 361, 2020, Página(s) 112762, ISSN 0045-7825
Editor: Elsevier BV
DOI: 10.1016/j.cma.2019.112762

Fluid–structure interaction simulations outperform computational fluid dynamics in the description of thoracic aorta haemodynamics and in the differentiation of progressive dilation in Marfan syndrome patients

Autores: R. Pons, A. Guala, J. F. Rodríguez-Palomares, J. C. Cajas, L. Dux-Santoy, G. Teixidó-Tura, J. J. Molins, M. Vázquez, A. Evangelista, J. Martorell
Publicado en: Royal Society Open Science, Edición 7/2, 2020, Página(s) 191752, ISSN 2054-5703
Editor: Royal Society Publishing
DOI: 10.1098/rsos.191752

Parametric Analysis of an Efficient Boundary Condition to Control Outlet Flow Rates in Large Arterial Networks

Autores: Sharp Chim Yui Lo, J. W. S. McCullough, P. V. Coveney
Publicado en: Scientific Reports, 2022, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-022-21923-9

Electrophysiological and anatomical factors determine arrhythmic risk in acute myocardial ischaemia and its modulation by sodium current availability

Autores: Hector Martinez-Navarro, Xin Zhou, Alfonso Bueno-Orovio, Blanca Rodriguez
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20190124, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0124

The effect of stiffened diabetic red blood cells on wall shear stress in a reconstructed 3D microaneurysm

Autores: Benjamin Czaja, Jonathan de Bouter, Morgan Heisler, Gábor Závodszky, Sonja Karst, Marinko Sarunic, David Maberley, Alfons Hoekstra
Publicado en: Computer Methods in Biomechanics and Biomedical Engineering, Edición 25, 2022, Página(s) 1691-1709, ISSN 1025-5842
Editor: Taylor & Francis
DOI: 10.1080/10255842.2022.2034794

DeltaDelta neural networks for lead optimization of small molecule potency

Autores: José Jiménez-Luna, Laura Pérez-Benito, Gerard Martínez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis
Publicado en: Chemical Science, Edición 10/47, 2019, Página(s) 10911-10918, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c9sc04606b

AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations

Autores: Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr, Gianni De Fabritiis
Publicado en: Journal of Chemical Theory and Computation, Edición 16/7, 2020, Página(s) 4685-4693, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c00205#

Analysis of mechanotransduction dynamics during combined mechanical stimulation and modulation of the extracellular-regulated kinase cascade uncovers hidden information within the signalling noise

Autores: Gianluca Ascolani, Timothy M. Skerry, Damien Lacroix, Enrico Dall'Ara, Aban Shuaib
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20190136, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0136

Delivering computationally-intensive digital patient applications to the clinic: An exemplar solution to predict femoral bone strength from CT data

Autores: I. Benemerito, W. Griffiths, J. Allsopp, W. Furnass, P. Bhattacharya, X. Li, A. Marzo, S. Wood, M. Viceconti, A. Narracott
Publicado en: Computer Methods and Programs in Biomedicine, Edición 208, 2021, Página(s) 106200, ISSN 0169-2607
Editor: Elsevier BV
DOI: 10.1016/j.cmpb.2021.106200

Finite element analysis informed variable selection for femoral fracture risk prediction

Autores: Mark Taylor, Marco Viceconti, Pinaki Bhattacharya, Xinshan Li
Publicado en: Journal of the Mechanical Behavior of Biomedical Materials, Edición 118, 2021, Página(s) 104434, ISSN 1751-6161
Editor: Elsevier BV
DOI: 10.1016/j.jmbbm.2021.104434

Determining Clinically-Viable Biomarkers for Ischaemic Stroke Through a Mechanistic and Machine Learning Approach

Autores: Benemerito, I.; Narata, A.P.; Narracott, A.; Marzo, A.
Publicado en: 0090-6964, Edición 47, 2022, ISSN 0000-0000
Editor: Springer
DOI: 10.1007/s10439-022-02956-7

Computational prediction of GPCR oligomerization

Autores: Andrea Townsend-Nicholson, Nojood Altwaijry, Andrew Potterton, Inaki Morao, Alexander Heifetz
Publicado en: Current Opinion in Structural Biology, Edición 55, 2019, Página(s) 178-184, ISSN 0959-440X
Editor: Elsevier BV
DOI: 10.1016/j.sbi.2019.04.005

Digital Blood in Massively Parallel CPU/GPU Systems for the Study of Platelet Transport: Supplementary Material

Autores: Kotsalos, Christos; Latt, Jonas; Beny, Joel; Chopard, Bastien
Publicado en: Interface Focus, Edición 9, 2020, ISSN 0000-0000
Editor: The Royal Society
DOI: 10.6084/m9.figshare.13213333.v1

Improving the clinical understanding of hypertrophic cardiomyopathy by combining patient data, machine learning and computer simulations: A case study

Autores: A. Lyon, A. Mincholé, A. Bueno-Orovio, B. Rodriguez
Publicado en: Morphologie, Edición 103, 2019, Página(s) 169-179, ISSN 1286-0115
Editor: Elsevier Masson
DOI: 10.1016/j.morpho.2019.09.001

Unified directional parabolic-accurate lattice Boltzmann boundary schemes for grid-rotated narrow gaps and curved walls in creeping and inertial fluid flows

Autores: Irina Ginzburg, Goncalo Silva, Francesco Marson, Bastien Chopard, Jonas Latt
Publicado en: Physical Review E, Edición 107, 2023, ISSN 2470-0045
Editor: APS
DOI: 10.1103/physreve.107.025303

Multi-modality cardiac image computing: A survey

Autores: Lei Li, Wangbin Ding, Liqin Huang, Xiahai Zhuang, Vicente Grau
Publicado en: Medical Image Analysis, Edición 88, 2024, Página(s) 102869, ISSN 1361-8415
Editor: Elsevier BV
DOI: 10.1016/j.media.2023.102869

Shear induced diffusion of platelets revisited

Autores: Christos Kotsalos, Franck Raynaud, Jonas Lätt, Ritabrata Dutta, Frank Dubois, Karim Zouaoui Boudjeltia, Bastien Chopard
Publicado en: Frontiers in Physiology, Edición 13, 2023, ISSN 1664-042X
Editor: Frontiers Research Foundation
DOI: 10.3389/fphys.2022.985905

Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders

Autores: Andrew Potterton, Fouad S. Husseini, Michelle W. Y. Southey, Mike J. Bodkin, Alexander Heifetz, Peter V. Coveney, Andrea Townsend-Nicholson
Publicado en: Journal of Chemical Theory and Computation, Edición 15/5, 2019, Página(s) 3316-3330, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b01270

Large-scale binding affinity calculations on commodity compute clouds

Autores: S. J. Zasada, D. W. Wright, P. V. Coveney
Publicado en: Interface Focus, Edición 10, 2021, Página(s) 20190133, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0133

TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

Autores: Mateusz K. Bieniek, Agastya P. Bhati, Shunzhou Wan, Peter V. Coveney
Publicado en: Journal of Chemical Theory and Computation, Edición 17/2, 2021, Página(s) 1250-1265, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c01179

Spherization of red blood cells and platelet margination in COPD patients

Autores: Karim Zouaoui Boudjeltia, Christos Kotsalos, Daniel Ribeiro Sousa, Alexandre Rousseau, Christophe Lelubre, Olivier Sartenaer, Michael Piagnerelli, Jérôme Dohet‐Eraly, Frank Dubois, Nicole Tasiaux, Bastien Chopard, Alain Van Meerhaeghe
Publicado en: Annals of the New York Academy of Sciences, Edición 1485/1, 2021, Página(s) 71-82, ISSN 0077-8923
Editor: New York Academy of Sciences
DOI: 10.1111/nyas.14489

Characterising GPCR–ligand interactions using a fragment molecular orbital-based approach

Autores: Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Matteo Aldeghi, Laurie Sarrat, Dmitri G Fedorov, Mike J Bodkin, Andrea Townsend-Nicholson
Publicado en: Current Opinion in Structural Biology, Edición 55, 2019, Página(s) 85-92, ISSN 0959-440X
Editor: Elsevier BV
DOI: 10.1016/j.sbi.2019.03.021

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics

Autores: Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis
Publicado en: Journal of Chemical Information and Modeling, Edición 63, 2023, Página(s) 5701-5708, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.3c00773

Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method

Autores: Stefania Monteleone, Dmitri G. Fedorov, Andrea Townsend-Nicholson, Michelle Southey, Michael Bodkin, Alexander Heifetz
Publicado en: Journal of Chemical Information and Modeling, Edición 62, 2023, Página(s) 3784-3799, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.2c00457

Personalised 3D Assessment of Trochanteric Soft Tissues Improves HIP Fracture Classification Accuracy

Autores: Alessandra Aldieri, Mara Terzini, Alberto L. Audenino, Cristina Bignardi, Margaret Paggiosi, Richard Eastell, Marco Viceconti, Pinaki Bhattacharya
Publicado en: Annals of Biomedical Engineering, Edición 50, 2022, Página(s) 303-313, ISSN 0090-6964
Editor: Kluwer Academic Publishers
DOI: 10.1007/s10439-022-02924-1

All-Optical Electrophysiology Refines Populations of In Silico Human iPSC-CMs for Drug Evaluation

Autores: Michelangelo Paci, Elisa Passini, Aleksandra Klimas, Stefano Severi, Jari Hyttinen, Blanca Rodriguez, Emilia Entcheva
Publicado en: Biophysical Journal, Edición 118, 2022, Página(s) 2596-2611, ISSN 0006-3495
Editor: Biophysical Society
DOI: 10.1016/j.bpj.2020.03.018

The influence of external electric fields on proton transfer tautomerism in the guanine–cytosine base pair

Autores: Alexander Gheorghiu, Peter V. Coveney, Alya A. Arabi
Publicado en: Physical Chemistry Chemical Physics, Edición 23/10, 2021, Página(s) 6252-6265, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp06218a

Ensemble-Based Approaches Ensure Reliability and Reproducibility

Autores: Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Peter V. Coveney
Publicado en: Journal of Chemical Information and Modeling, Edición 63, 2023, Página(s) 6959-6963, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.3c01654

Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations

Autores: Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis
Publicado en: Journal of Chemical Information and Modeling, Edición 60/10, 2020, Página(s) 5003-5010, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.0c00381

Applying the CiPA approach to evaluate cardiac proarrhythmia risk of some antimalarials used off‐label in the first wave of COVID‐19

Autores: Annie Delaunois, Matthew Abernathy, Warren D. Anderson, Kylie A. Beattie, Khuram W. Chaudhary, Julie Coulot, Vitalina Gryshkova, Simon Hebeisen, Mark Holbrook, James Kramer, Yuri Kuryshev, Derek Leishman, Isabel Lushbough, Elisa Passini, Will S. Redfern, Blanca Rodriguez, Eric I. Rossman, Cristian Trovato, Caiyun Wu, Jean‐Pierre Valentin
Publicado en: Clinical and Translational Science, Edición 14, 2023, Página(s) 1133-1146, ISSN 1752-8054
Editor: Wiley-Blackwell
DOI: 10.1111/cts.13011

Design and execution of a verification, validation, and uncertainty quantification plan for a numerical model of left ventricular flow after LVAD implantation

Autores: Alfonso Santiago; Constantine Butakoff; Beatriz Eguzkitza; Richard A. Gray; Karen May-Newman; Pras Pathmanathan; Vi Vu; Mariano Vázquez
Publicado en: instname:Universitat Politècnica de Catalunya (UPC), Edición 62, 2022, ISSN 0000-0000
Editor: PLOS
DOI: 10.1371/journal.pcbi.1010141

Principles of Small-Molecule Transport through Synthetic Nanopores

Autores: Tim Diederichs, Katya Ahmad, Jonathan R. Burns, Quoc Hung Nguyen, Zuzanna S. Siwy, Marc Tornow, Peter V. Coveney, Robert Tampé, Stefan Howorka
Publicado en: ACS Nano, Edición 15, 2023, Página(s) 16194-16206, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.1c05139

In-silico human electro-mechanical ventricular modelling and simulation for drug-induced pro-arrhythmia and inotropic risk assessment

Autores: Francesca Margara, Zhinuo J. Wang, Francesc Levrero-Florencio, Alfonso Santiago, Mariano Vázquez, Alfonso Bueno-Orovio, Blanca Rodriguez
Publicado en: Progress in Biophysics and Molecular Biology, Edición 159, 2021, Página(s) 58-74, ISSN 0079-6107
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.pbiomolbio.2020.06.007

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Autores: Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney
Publicado en: Scientific Reports, Edición 12, 2022, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-022-13319-6

Modeling 3D Cardiac Contraction and Relaxation With Point Cloud Deformation Networks

Autores: Marcel Beetz; Abhirup Banerjee; Vicente Grau
Publicado en: IEEE Journal of Biomedical and Health Informatics, Edición 22, 2024, ISSN 0000-0000
Editor: IEEE
DOI: 10.1109/jbhi.2024.3389871

Teaching genomics to life science undergraduates using cloud computing platforms with open datasets

Autores: Toryn M. Poolman, Andrea Townsend‐Nicholson, Amanda Cain
Publicado en: Biochemistry and Molecular Biology Education, Edición 50, 2023, Página(s) 446-449, ISSN 1470-8175
Editor: American Society for Biochemistry and Molecular Biology Inc.
DOI: 10.1002/bmb.21646

Dynamic resource allocation for efficient parallel CFD simulations

Autores: G. Houzeaux, R.M. Badia, R. Borrell, D. Dosimont, J. Ejarque, M. Garcia-Gasulla, V. López
Publicado en: Computers & Fluids, Edición 245, 2023, Página(s) 105577, ISSN 0045-7930
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.compfluid.2022.105577

Lattice-Boltzmann interactive blood flow simulation pipeline

Autores: Sahar S. Esfahani, Xiaojun Zhai, Minsi Chen, Abbes Amira, Faycal Bensaali, Julien AbiNahed, Sarada Dakua, Georges Younes, Abdulla Baobeid, Robin A. Richardson, Peter V. Coveney
Publicado en: International Journal of Computer Assisted Radiology and Surgery, Edición 15, 2021, Página(s) 629-639, ISSN 1861-6410
Editor: Springer Verlag
DOI: 10.1007/s11548-020-02120-3

A Multi-view Crossover Attention U-Net Cascade with Fourier Domain Adaptation for Multi-domain Cardiac MRI Segmentation

Autores: Beetz, Marcel; Corral Acero, Jorge; Grau, Vicente
Publicado en: Lecture Notes in Computer Science ISBN: 9783030937218, Edición 57, 2022, ISSN 0000-0000
Editor: Springer
DOI: 10.1007/978-3-030-93722-5_35

Investigating rolling as mechanism for humeral fractures in non-ambulant infants: a preliminary finite element study

Autores: Z. Altai, M. Viceconti, X. Li, A.C. Offiah
Publicado en: Clinical Radiology, Edición 75/1, 2020, Página(s) 78.e9-78.e16, ISSN 0009-9260
Editor: W. B. Saunders Co., Ltd.
DOI: 10.1016/j.crad.2019.08.026

Educating and engaging new communities of practice with high performance computing through the integration of teaching and research

Autores: Andrea Townsend-Nicholson
Publicado en: Interface Focus, Edición 10/6, 2020, Página(s) 20200003, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2020.0003

Hierarchically Structured Bioinspired Nanocomposites

Autores: D. Nepal, S Kang, K. M. Adstedt, K. Kanhaiya, M. R. Bockstaller, L. C. Brinson, M. J. Buehler, P. V. Coveney, K. Dayal, J. A. El-Awady, L. C. Henderson, D. L. Kaplan, S. Keten, N. A. Kotov, G. C. Schatz, S. Vignolini, F. Vollrath, Y. Wang, B. I. Yakobson, V. V. Tsukruk, H. Heinz
Publicado en: Nature Materials, 2022, ISSN 1476-4660
Editor: Nature
DOI: 10.1038/s41563-022-01384-1

Concomitant Respiratory Failure Can Impair Myocardial Oxygenation in Patients with Acute Cardiogenic Shock Supported by VA-ECMO

Autores: Prisco, Anthony R.; Aguado Sierra, Jazmín; Butakoff, Constantine; Vázquez, Mariano; Houzeaux, Guillaume; Eguzkitza, Beatriz; Bartos, Jason A.; Yannopoulos, Demetris; Raveendran, Ganesh; Holm, Mikayle; Iles, Tinen; Mahr, Claudius; Iaizzo, Paul A.
Publicado en: Journal of Cardiovascular Translational Research, Edición 31, 2021, ISSN 0000-0000
Editor: Springer
DOI: 10.1007/s12265-021-10110-2

Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange

Autores: Shunzhou Wan, Gary Tresadern, Laura Pérez‐Benito, Herman Vlijmen, Peter V. Coveney
Publicado en: Advanced Theory and Simulations, Edición 3/1, 2019, Página(s) 1900195, ISSN 2513-0390
Editor: John Wiley & Sons
DOI: 10.1002/adts.201900195

Dual Transcriptomic and Molecular Machine Learning Predicts all Major Clinical Forms of Drug Cardiotoxicity

Autores: Polina Mamoshina, Alfonso Bueno-Orovio, Blanca Rodriguez
Publicado en: Frontiers in Pharmacology, Edición 11, 2020, ISSN 1663-9812
Editor: Frontiers Media S.A.
DOI: 10.3389/fphar.2020.00639

PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks

Autores: Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis
Publicado en: Journal of Chemical Information and Modeling, Edición 62, 2023, Página(s) 225-231, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.1c00691

An efficient, localised approach for the simulation of elastic blood vessels using the lattice Boltzmann method

Autores: J. W. S. McCullough, P. V. Coveney
Publicado en: Scientific Reports, Edición 11, 2023, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-021-03584-2

The EurValve model execution environment

Autores: M. Bubak, K. Czechowicz, T. Gubała, D. R. Hose, M. Kasztelnik, M. Malawski, J. Meizner, P. Nowakowski, S. Wood
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20200006, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2020.0006

Structure based virtual screening: Fast and slow

Autores: Alejandro Varela‐Rial, Maciej Majewski, Gianni De Fabritiis
Publicado en: WIREs Computational Molecular Science, Edición 12, 2023, ISSN 1759-0876
Editor: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1544

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Autores: S. Wan, A. Bhati, D. Wright, I. Wall, A. Graves, D. Green, P. V. Coveney
Publicado en: J. Chem. Inf. Model., 2022, ISSN 1549-960X
Editor: ACS
DOI: 10.1021/acs.jcim.2c00255

In silico trials for treatment of acute ischemic stroke: Design and implementation

Autores: Claire Miller, Raymond M. Padmos, Max van der Kolk, Tamás I. Józsa, Noor Samuels, Yidan Xue, Stephen J. Payne, Alfons G. Hoekstra
Publicado en: Computers in Biology and Medicine, Edición 137, 2022, Página(s) 104802, ISSN 0010-4825
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.compbiomed.2021.104802

When we can trust computers (and when we can't)

Autores: Peter V. Coveney, Roger R. Highfield
Publicado en: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Edición 379/2197, 2021, ISSN 1364-503X
Editor: Royal Society of London
DOI: 10.1098/rsta.2020.0067

PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data

Autores: Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
Publicado en: Journal of Chemical Information and Modeling, Edición 64, 2024, Página(s) 584-589, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.3c01776

Understanding and Improving Risk Assessment After Myocardial Infarction Using Automated Left Ventricular Shape Analysis

Autores: Jorge Corral Acero, Andreas Schuster, Ernesto Zacur, Torben Lange, Thomas Stiermaier, Sören J. Backhaus, Holger Thiele, Alfonso Bueno-Orovio, Pablo Lamata, Ingo Eitel, Vicente Grau
Publicado en: JACC: Cardiovascular Imaging, Edición 15, 2022, Página(s) 1563-1574, ISSN 1936-878X
Editor: Elsevier BV
DOI: 10.1016/j.jcmg.2021.11.027

Multi-class point cloud completion networks for 3D cardiac anatomy reconstruction from cine magnetic resonance images

Autores: Marcel Beetz, Abhirup Banerjee, Julius Ossenberg-Engels, Vicente Grau
Publicado en: Medical Image Analysis, Edición 90, 2024, Página(s) 102975, ISSN 1361-8415
Editor: Elsevier BV
DOI: 10.1016/j.media.2023.102975

Are CT-Based Finite Element Model Predictions of Femoral Bone Strengthening Clinically Useful?

Autores: Marco Viceconti, Muhammad Qasim, Pinaki Bhattacharya, Xinshan Li
Publicado en: Current Osteoporosis Reports, Edición 16/3, 2018, Página(s) 216-223, ISSN 1544-1873
Editor: Current Science Inc.
DOI: 10.1007/s11914-018-0438-8

Cardiac computational modelling

Autores: Bragard, Jean R.; Cámara, Óscar; Echebarria, Blas; Giorda, Luca Gerardo; Pueyo, Esther; Saiz Rodríguez, Francisco Javier; Sebastián, Rafael; Soudah, Eduardo; Vázquez, Mariano
Publicado en: reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia, Edición 43, 2021, ISSN 0000-0000
Editor: ScienceDirect
DOI: 10.1016/j.rec.2020.05.024

The ‘Digital Twin’ to enable the vision of precision cardiology

Autores: Jorge Corral-Acero, Francesca Margara, Maciej Marciniak, Cristobal Rodero, Filip Loncaric, Yingjing Feng, Andrew Gilbert, Joao F Fernandes, Hassaan A Bukhari, Ali Wajdan, Manuel Villegas Martinez, Mariana Sousa Santos, Mehrdad Shamohammdi, Hongxing Luo, Philip Westphal, Paul Leeson, Paolo DiAchille, Viatcheslav Gurev, Manuel Mayr, Liesbet Geris, Pras Pathmanathan, Tina Morrison, Richard Cornelusse
Publicado en: European Heart Journal, Edición 41, 2022, Página(s) 4556-4564, ISSN 0195-668X
Editor: Oxford University Press
DOI: 10.1093/eurheartj/ehaa159

FabSim3: An automation toolkit for verified simulations using high performance computing

Autores: D. Groen, H. Arabnejad, D. Suleimenova, W. Edeling, E. Raffin, Y. Xue, K. Bronik, N. Monnier, P. V. Coveney
Publicado en: Computer Physics Communications, 2022, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2022.108596

The effect of boundary and loading conditions on patient classification using finite element predicted risk of fracture

Autores: Zainab Altai, Muhammad Qasim, Xinshan Li, Marco Viceconti
Publicado en: Clinical Biomechanics, Edición 68, 2019, Página(s) 137-143, ISSN 0268-0033
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.clinbiomech.2019.06.004

Continuum model for flow diverting stents in 3D patient-specific simulation of intracranial aneurysms

Autores: Sha Li, Bastien Chopard, Jonas Latt
Publicado en: Journal of Computational Science, Edición 38, 2019, Página(s) 101045, ISSN 1877-7503
Editor: Elsevier BV
DOI: 10.1016/j.jocs.2019.101045

Segment anything model for medical images?

Autores: Yuhao Huang, Xin Yang, Lian Liu, Han Zhou, Ao Chang, Xinrui Zhou, Rusi Chen, Junxuan Yu, Jiongquan Chen, Chaoyu Chen, Sijing Liu, Haozhe Chi, Xindi Hu, Kejuan Yue, Lei Li, Vicente Grau, Deng-Ping Fan, Fajin Dong, Dong Ni
Publicado en: Medical Image Analysis, Edición 92, 2024, Página(s) 103061, ISSN 1361-8415
Editor: Elsevier BV
DOI: 10.1016/j.media.2023.103061

Effect of Suboptimal Neuromuscular Control on the Risk of Massive Wear in Total Knee Replacement

Autores: Viceconti M.; Curreli C.; Bottin F.; Davico G.
Publicado en: Annals of Biomedical Engineering, Edición 2, 2021, ISSN 0000-0000
Editor: Springer
DOI: 10.1007/s10439-021-02795-y

Image-based flow simulation of platelet aggregates under different shear rates

Autores: Yue Hao, Gábor Závodszky, Claudia Tersteeg, Mojtaba Barzegari, Alfons G. Hoekstra
Publicado en: PLOS Computational Biology, Edición 19, 2023, Página(s) e1010965, ISSN 1553-7358
Editor: PLOS
DOI: 10.1371/journal.pcbi.1010965

From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras

Autores: Peter V. Coveney, Roger R. Highfield
Publicado en: Journal of Computational Science, Edición 46, 2020, Página(s) 101093, ISSN 1877-7503
Editor: Elsevier BV
DOI: 10.1016/j.jocs.2020.101093

Blinded In Silico Drug Trial Reveals the Minimum Set of Ion Channels for Torsades de Pointes Risk Assessment

Autores: Xin Zhou, Yusheng Qu, Elisa Passini, Alfonso Bueno-Orovio, Yang Liu, Hugo M. Vargas, Blanca Rodriguez
Publicado en: Frontiers in Pharmacology, Edición 10, 2020, ISSN 1663-9812
Editor: Frontiers Media S.A.
DOI: 10.3389/fphar.2019.01643

Computational biomedicine. Part 1: molecular medicine

Autores: Peter V. Coveney
Publicado en: Interface Focus, Edición 10, 2021, Página(s) 20200047, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2020.0047

The influence of base pair tautomerism on single point mutations in aqueous DNA

Autores: A. Gheorghiu, P. V. Coveney, A. A. Arabi
Publicado en: Interface Focus, Edición 10, 2022, Página(s) 20190120, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0120

Haemodynamic flow conditions at the initiation of high-shear platelet aggregation: a combined in vitro and cellular in silico study

Autores: B. J. M. van Rooij, G. Závodszky, A. G. Hoekstra, D. N. Ku
Publicado en: Interface Focus, Edición 11/1, 2021, Página(s) 20190126, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0126

Femoral neck strain prediction during level walking using a combined musculoskeletal and finite element model approach

Autores: Zainab Altai, Erica Montefiori, Bart van Veen, Margaret A. Paggiosi, Eugene V. McCloskey, Marco Viceconti, Claudia Mazzà, Xinshan Li
Publicado en: PLOS ONE, Edición 16/2, 2021, Página(s) e0245121, ISSN 1932-6203
Editor: Public Library of Science
DOI: 10.1371/journal.pone.0245121

Inference of ventricular activation properties from non-invasive electrocardiography

Autores: Julia Camps, Brodie Lawson, Christopher Drovandi, Ana Minchole, Zhinuo Jenny Wang, Vicente Grau, Kevin Burrage, Blanca Rodriguez
Publicado en: Medical Image Analysis, Edición 73, 2024, Página(s) 102143, ISSN 1361-8415
Editor: Elsevier BV
DOI: 10.1016/j.media.2021.102143

How quickly can we predict trimethoprim resistance using alchemical free energy methods?

Autores: Philip W. Fowler
Publicado en: Interface Focus, Edición 10/6, 2020, Página(s) 20190141, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0141

Towards blood flow in the virtual human: efficient self-coupling of HemeLB

Autores: J. W. S. McCullough, R. A. Richardson, A. Patronis, R. Halver, R. Marshall, M. Ruefenacht, B. J. N. Wylie, T. Odaker, M. Wiedemann, B. Lloyd, E. Neufeld, G. Sutmann, A. Skjellum, D. Kranzlmüller, P. V. Coveney
Publicado en: Interface Focus, Edición 11/1, 2021, Página(s) 20190119, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0119

Hybrid parallelization of molecular dynamics simulations to reduce load imbalance

Autores: Julian Morillo, Maxime Vassaux, Peter V. Coveney, Marta Garcia-Gasulla
Publicado en: The Journal of Supercomputing, Edición 78, 2022, Página(s) 9184-9215, ISSN 0920-8542
Editor: Kluwer Academic Publishers
DOI: 10.1007/s11227-021-04214-4

Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations

Autores: Katya Ahmad, Abid Javed, Conor Lanphere, Peter V. Coveney, Elena V. Orlova, Stefan Howorka
Publicado en: Nature Communications, Edición 14, 2023, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-023-38681-5

What determines the optimal pharmacological treatment of atrial fibrillation? Insights from in silico trials in 800 virtual atria

Autores: Albert Dasí, Michael T.B. Pope, Rohan S. Wijesurendra, Tim R. Betts, Rafael Sachetto, Alfonso Bueno‐Orovio, Blanca Rodriguez
Publicado en: The Journal of Physiology, Edición 601, 2023, Página(s) 4013-4032, ISSN 0022-3751
Editor: Blackwell Publishing Inc.
DOI: 10.1113/jp284730

Possible Contexts of Use for In Silico Trials Methodologies: A Consensus-Based Review

Autores: Marco Viceconti, Luca Emili, Payman Afshari, Eulalie Courcelles, Cristina Curreli, Nele Famaey, Liesbet Geris, Marc Horner, Maria Cristina Jori, Alexander Kulesza, Axel Loewe, Michael Neidlin, Markus Reiterer, Cecile F. Rousseau, Giulia Russo, Simon J. Sonntag, Emmanuelle M. Voisin, Francesco Pappalardo
Publicado en: IEEE Journal of Biomedical and Health Informatics, Edición 25, 2021, Página(s) 3977-3982, ISSN 2168-2194
Editor: Institute of Electrical and Electronics Engineers Inc.
DOI: 10.1109/jbhi.2021.3090469

Effect of particularisation size on the accuracy and efficiency of a multiscale tumours' growth model

Autores: Varella, Vinicius; Quintela, Barbara de M; Kasztelnik, Marek; Viceconti, Marco
Publicado en: International Journal for Numerical Methods in Biomedical Engineering, Edición 48, 2022, ISSN 0000-0000
Editor: Wiley
DOI: 10.1002/cnm.3657

Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors

Autores: Shunzhou Wan, Andrew Potterton, Fouad S. Husseini, David W. Wright, Alexander Heifetz, Maciej Malawski, Andrea Townsend-Nicholson, Peter V. Coveney
Publicado en: Interface Focus, Edición 10/6, 2020, Página(s) 20190128, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0128

The impact of uncertainty on predictions of the CovidSim epidemiological code

Autores: Wouter Edeling, Hamid Arabnejad, Robbie Sinclair, Diana Suleimenova, Krishnakumar Gopalakrishnan, Bartosz Bosak, Derek Groen, Imran Mahmood, Daan Crommelin, Peter V. Coveney
Publicado en: Nature Computational Science, Edición 1, 2022, Página(s) 128-135, ISSN 2662-8457
Editor: Nature
DOI: 10.1038/s43588-021-00028-9

Hydrodynamic Resistance of Intracranial Flow-Diverter Stents: Measurement Description and Data Evaluation

Autores: Benjamin Csippa, Dániel Gyürki, Gábor Závodszky, István Szikora, György Paál
Publicado en: Cardiovascular Engineering and Technology, Edición 11/1, 2020, Página(s) 1-13, ISSN 1869-408X
Editor: Springer Pub. Co.,
DOI: 10.1007/s13239-019-00445-y

The Effects of Micro-vessel Curvature Induced Elongational Flows on Platelet Adhesion

Autores: Christian J. Spieker, Gábor Závodszky, Clarisse Mouriaux, Max van der Kolk, Christian Gachet, Pierre H. Mangin, Alfons G. Hoekstra
Publicado en: Annals of Biomedical Engineering, Edición 49, 2021, Página(s) 3609-3620, ISSN 0090-6964
Editor: Kluwer Academic Publishers
DOI: 10.1007/s10439-021-02870-4

Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations

Autores: Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis
Publicado en: Scientific Reports, Edición 10/1, 2020, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-020-69322-2

In-silico drug trials for precision medicine in atrial fibrillation: From ionic mechanisms to electrocardiogram-based predictions in structurally-healthy human atria

Autores: Albert Dasí, Aditi Roy, Rafael Sachetto, Julia Camps, Alfonso Bueno-Orovio, Blanca Rodriguez
Publicado en: Frontiers in Physiology, Edición 13, 2022, ISSN 1664-042X
Editor: Frontiers Research Foundation
DOI: 10.3389/fphys.2022.966046

The influence of red blood cell deformability on hematocrit profiles and platelet margination

Autores: Benjamin Czaja, Mario Gutierrez, Gábor Závodszky, David de Kanter, Alfons Hoekstra, Omolola Eniola-Adefeso
Publicado en: PLOS Computational Biology, Edición 16/3, 2020, Página(s) e1007716, ISSN 1553-7358
Editor: PLOS
DOI: 10.1371/journal.pcbi.1007716

Digital blood in massively parallel CPU/GPU systems for the study of platelet transport

Autores: Christos Kotsalos, Jonas Latt, Joel Beny, Bastien Chopard
Publicado en: Interface Focus, Edición 11/1, 2021, Página(s) 20190116, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0116

High resolution simulation of basilar artery infarct and flow within the circle of Willis

Autores: Jon W. S. McCullough, Peter V. Coveney
Publicado en: Scientific Reports, Edición 13, 2023, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-023-48776-0

Coupling one-dimensional arterial blood flow to three-dimensional tissue perfusion models for in silico trials of acute ischaemic stroke

Autores: Raymond M. Padmos, Tamás I. Józsa, Wahbi K. El-Bouri, Praneeta R. Konduri, Stephen J. Payne, Alfons G. Hoekstra
Publicado en: Interface Focus, Edición 11, 2021, Página(s) 20190125, ISSN 2042-8898
Editor: Royal Society Publishing
DOI: 10.1098/rsfs.2019.0125

Enhanced optimization-based method for the generation of patient-specific models of Purkinje networks

Autores: Lucas Arantes Berg, Bernardo Martins Rocha, Rafael Sachetto Oliveira, Rafael Sebastian, Blanca Rodriguez, Rafael Alves Bonfim de Queiroz, Elizabeth M. Cherry, Rodrigo Weber dos Santos
Publicado en: Scientific Reports, Edición 13, 2023, ISSN 2045-2322
Editor: Nature Publishing Group
DOI: 10.1038/s41598-023-38653-1

Supplementary Information from Identifying the start of a platelet aggregate by the shear rate and the cell-depleted layer

Autores: B.J.M. Van Rooij; G. Závodszky; V.W. Azizi Tarksalooyeh; A.G. Hoekstra
Publicado en: The Royal Society Interface, Edición 24, 2019, ISSN 0000-0000
Editor: The Royal Society
DOI: 10.6084/m9.figshare.9831245

Modelización computacional cardiaca

Autores: Jean R. Bragard, Oscar Camara, Blas Echebarria, Luca Gerardo Giorda, Esther Pueyo, Javier Saiz, Rafael Sebastián, Eduardo Soudah, Mariano Vázquez
Publicado en: Revista Española de Cardiología, Edición 74, 2020, Página(s) 65-71, ISSN 0300-8932
Editor: Ediciones Doyma S.A.
DOI: 10.1016/j.recesp.2020.05.040

Cost-Effectiveness Analysis of CT-Based Finite Element Modeling for Osteoporosis Screening in Secondary Fracture Prevention: An Early Health Technology Assessment in the Netherlands

Autores: Jieyi Li, Marco Viceconti, Xinshan Li, Pinaki Bhattacharya, David M. J. Naimark, Anwar Osseyran
Publicado en: MDM Policy & Practice, Edición 8, 2023, ISSN 2381-4683
Editor: Sage
DOI: 10.1177/23814683231202993

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility

Autores: A. Wade, A. P. Bhati, S. Wan, P. V. Coveney
Publicado en: J. Chem. Theory Comput, 2022, ISSN 1549-9626
Editor: ACS
DOI: 10.1021/acs.jctc.2c00114

Fluid-structure interaction analysis of eccentricity and leaflet rigidity on thrombosis biomarkers in bioprosthetic aortic valve replacements

Autores: David Oks; Mariano Vázquez; Guillaume Houzeaux; Constantine Butakoff; Cristóbal Samaniego
Publicado en: Crossref, Edición 56, 2022, ISSN 0000-0000
Editor: Wiley
DOI: 10.1101/2022.01.06.475272

Palabos: Parallel Lattice Boltzmann Solver

Autores: Jonas Latt, Orestis Malaspinas, Dimitrios Kontaxakis, Andrea Parmigiani, Daniel Lagrava, Federico Brogi, Mohamed Ben Belgacem, Yann Thorimbert, Sébastien Leclaire, Sha Li, Francesco Marson, Jonathan Lemus, Christos Kotsalos, Raphaël Conradin, Christophe Coreixas, Rémy Petkantchin, Franck Raynaud, Joël Beny, Bastien Chopard
Publicado en: Computers & Mathematics with Applications, Edición 81, 2022, Página(s) 334-350, ISSN 0898-1221
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.camwa.2020.03.022

Initial platelet aggregation in the complex shear environment of a punctured vessel model

Autores: Christian J. Spieker, Gábor Závodszky, Clarisse Mouriaux, Pierre H. Mangin, Alfons G. Hoekstra
Publicado en: Physics of Fluids, Edición 35, 2023, ISSN 1070-6631
Editor: American Institute of Physics
DOI: 10.1063/5.0157814

Palabos-npFEM: Software for the Simulation of Cellular Blood Flow (Digital Blood)

Autores: Christos Kotsalos, Jonas Latt, Bastien Chopard
Publicado en: Journal of Open Research Software, Edición 9, 2022, Página(s) 16, ISSN 2049-9647
Editor: Ubiquity Press
DOI: 10.5334/jors.343

Personalized pathology test for Cardio-vascular disease: Approximate Bayesian computation with discriminative summary statistics learning

Autores: Ritabrata Dutta, Karim Zouaoui Boudjeltia, Christos Kotsalos, Alexandre Rousseau, Daniel Ribeiro de Sousa, Jean-Marc Desmet, Alain Van Meerhaeghe, Antonietta Mira, Bastien Chopard
Publicado en: PLOS Computational Biology, Edición 18, 2022, Página(s) e1009910, ISSN 1553-7358
Editor: PLOS
DOI: 10.1371/journal.pcbi.1009910

Identifying the start of a platelet aggregate by the shear rate and the cell-depleted layer

Autores: B. J. M. van Rooij, G. Závodszky, V. W. Azizi Tarksalooyeh, A. G. Hoekstra
Publicado en: Journal of The Royal Society Interface, Edición 16/159, 2019, Página(s) 20190148, ISSN 1742-5689
Editor: The Royal Society
DOI: 10.1098/rsif.2019.0148

Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials

Autores: Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D. Chodera, Thomas E. Markland, Gianni De Fabritiis
Publicado en: Journal of Chemical Information and Modeling, Edición 64, 2024, Página(s) 1481-1485, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.3c02031

Automated 3D Whole-Heart Mesh Reconstruction From 2D Cine MR Slices Using Statistical Shape Model

Autores: Banerjee, A; Zacur, E; Choudhury, RP; Grau, V
Publicado en: Crossref, Edición 28, 2022, ISBN 978-1-7281-2782-8
Editor: IEEE
DOI: 10.1109/embc48229.2022.9871327

Generating Subpopulation-Specific Biventricular Anatomy Models Using Conditional Point Cloud Variational Autoencoders

Autores: Beetz, M; Banerjee, A; Grau, V
Publicado en: Lecture Notes in Computer Science ISBN: 9783030937218, Edición 29, 2022, ISBN 9783030937218
Editor: Springer
DOI: 10.1007/978-3-030-93722-5_9

Combined Generation of Electrocardiogram and Cardiac Anatomy Models Using Multi-Modal Variational Autoencoders

Autores: Beetz, M; Banerjee, A; Sang, Y; Grau, V
Publicado en: Crossref, Edición 26, 2022, ISSN 0000-0000
Editor: IEEE
DOI: 10.1109/isbi52829.2022.9761590

3D Shape-Based Myocardial Infarction Prediction Using Point Cloud Classification Networks

Autores: Beetz, M; Yang, Y; Banerjee, A; Li, L; Grau, V
Publicado en: Crossref, Edición 17, 2022
Editor: IEEE
DOI: 10.1109/embc40787.2023.10340878

A Heterogeneous Multi-scale Model for Blood Flow

Autores: Benjamin Czaja, Gábor Závodszky, Alfons Hoekstra
Publicado en: Computational Science – ICCS 2020 - 20th International Conference, Amsterdam, The Netherlands, June 3–5, 2020, Proceedings, Part VI, Edición 12142, 2020, Página(s) 403-409, ISBN 978-3-030-50432-8
Editor: Springer International Publishing
DOI: 10.1007/978-3-030-50433-5_31

Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) Method

Autores: Alexander Heifetz, Andrea Townsend-Nicholson
Publicado en: Quantum Mechanics in Drug Discovery, Edición 2114, 2020, Página(s) 177-186, ISBN 978-1-0716-0281-2
Editor: Springer US
DOI: 10.1007/978-1-0716-0282-9_12

Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method

Autores: Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Dmitri G. Fedorov, Mike J. Bodkin, Andrea Townsend-Nicholson
Publicado en: Quantum Mechanics in Drug Discovery, Edición 2114, 2020, Página(s) 163-175, ISBN 978-1-0716-0281-2
Editor: Springer US
DOI: 10.1007/978-1-0716-0282-9_11

Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method

Autores: Alexander Heifetz, Vladimir Sladek, Andrea Townsend-Nicholson, Dmitri G. Fedorov
Publicado en: Quantum Mechanics in Drug Discovery, Edición 2114, 2020, Página(s) 187-205, ISBN 978-1-0716-0281-2
Editor: Springer US
DOI: 10.1007/978-1-0716-0282-9_13

Conformational Searching with Quantum Mechanics

Autores: Matthew Habgood, Tim James, Alexander Heifetz
Publicado en: Quantum Mechanics in Drug Discovery, Edición 2114, 2020, Página(s) 207-229, ISBN 978-1-0716-0281-2
Editor: Springer US
DOI: 10.1007/978-1-0716-0282-9_14

Deep Computational Model for the Inference of Ventricular Activation Properties

Autores: Lei Li; Julia Camps; Abhirup Banerjee; Marcel Beetz; Blanca Rodriguez; Vicente Grau
Publicado en: Statistical Atlases and Computational Models of the Heart. Regular and CMRxMotion Challenge Papers ISBN: 9783031234422, Edición 16, 2023
Editor: Springer
DOI: 10.1007/978-3-031-23443-9_34

TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials

Autores: Thölke, Philipp; De Fabritiis, Gianni
Publicado en: arXiv, Edición 21, 2022, ISSN 0000-0000
Editor: arXiv
DOI: 10.48550/arxiv.2202.02541

HPC framework for in-silico trials on 3D virtual human cardiac population to assess drug-induced arrhythmic risk

Autores: Jazmin Aguado-Sierra; Constantine Butakoff; Renee Brigham; Apollo K. Baron; Guillaume Houzeaux; Jose M. Guerra; Francesc Carreras; David Filgueiras-Rama; Paul A. Iaizzo; Tinen L. Iles; Mariano Vazquez
Publicado en: Crossref, Edición 1, 2022, ISSN 0000-0000
Editor: medRxiv
DOI: 10.1101/2021.04.21.21255870

Enhanced single-node boundary condition for the Lattice Boltzmann Method

Autores: Marson, Francesco; Thorimbert, Yann; Latt, Jonas; Chopard, Bastien
Publicado en: arXiv, Edición 9, 2021, ISSN 0000-0000
Editor: arXiv
DOI: 10.48550/arxiv.2009.04604

Towards Enabling Cardiac Digital Twins of Myocardial Infarction Using Deep Computational Models for Inverse Inference

Autores: Li, Lei; Camps, Julia; Zhinuo; Wang; Banerjee, Abhirup; Beetz, Marcel; Rodriguez, Blanca; Grau, Vicente
Publicado en: arXiv, Edición 6, 2023, ISSN 0000-0000
Editor: arXiv
DOI: 10.48550/arxiv.2307.04421

TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials

Autores: Simeon, Guillem; de Fabritiis, Gianni
Publicado en: arXiv, Edición 29, 2023, ISSN 0000-0000
Editor: arXiv
DOI: 10.48550/arxiv.2306.06482

Binding Affinity Prediction with 3D Machine Learning: Training Data and Challenging External Testing

Autores: Jose Carlos Gómez-Tamayo; Lili Cao; Mazen Ahmad; Gary Tresadern
Publicado en: Crossref, Edición 1, 2024, ISSN 0000-0000
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2024-s5sbs

Influence of Myocardial Infarction on QRS Properties: A Simulation Study

Autores: Li, Lei; Camps, Julia; Zhinuo; Wang; Banerjee, Abhirup; Rodriguez, Blanca; Grau, Vicente
Publicado en: arXiv, Edición 27, 2023, ISSN 0000-0000
Editor: arXiv
DOI: 10.48550/arxiv.2304.01796

Anomalous Platelet Transport & Fat-Tailed Distributions

Autores: Kotsalos, Christos; Boudjeltia, Karim Zouaoui; Dutta, Ritabrata; Latt, Jonas; Chopard, Bastien
Publicado en: arXiv, Edición 14, 2020, ISSN 0000-0000
Editor: arXiv
DOI: 10.48550/arxiv.2006.11755

Orchestration of multiscale models for computational oncology

Autores: Varella, Vinicius
Publicado en: UNIBO, Edición 37, 2023
Editor: UNIBO
DOI: 10.5281/zenodo.8025197

Buscando datos de OpenAIRE...

Resultado final

Publicaciones

Compartir esta página

Descargar