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

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

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

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

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

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

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

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

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

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

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

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#

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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