Deliverables Documents, reports (16) Software Incubation Report 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. Open Research Data Pilot (1) 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. Publications Peer reviewed articles (51) Investigating the mechanical response of paediatric bone under bending and torsion using finite element analysis Author(s): Zainab Altai, Marco Viceconti, Amaka C. Offiah, Xinshan Li Published in: Biomechanics and Modeling in Mechanobiology, Issue 17/4, 2018, Page(s) 1001-1009, ISSN 1617-7959 Publisher: Springer Verlag DOI: 10.1007/s10237-018-1008-9 Coarse graining molecular dynamics with graph neural networks Author(s): 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 Published in: The Journal of Chemical Physics, Issue 153/19, 2020, Page(s) 194101, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/5.0026133 HPC compact quasi-Newton algorithm for interface problems Author(s): Alfonso Santiago, Miguel Zavala-Aké, Ricard Borrell, Guillaume Houzeaux, Mariano Vázquez Published in: Journal of Fluids and Structures, Issue 96, 2020, Page(s) 103009, ISSN 0889-9746 Publisher: Academic Press DOI: 10.1016/j.jfluidstructs.2020.103009 Uncertainty quantification in classical molecular dynamics Author(s): Shunzhou Wan, Robert C. Sinclair, Peter V. Coveney Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 379/2197, 2021, ISSN 1364-503X Publisher: Royal Society of London DOI: 10.1098/rsta.2020.0082 A particle-based model for endothelial cell migration under flow conditions Author(s): P. S. Zun, A. J. Narracott, P. C. Evans, B. J. M. van Rooij, A. G. Hoekstra Published in: Biomechanics and Modeling in Mechanobiology, Issue 19/2, 2020, Page(s) 681-692, ISSN 1617-7959 Publisher: 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 Author(s): P. S. Zun, A. J. Narracott, C. Chiastra, J. Gunn, A. G. Hoekstra Published in: Cardiovascular Engineering and Technology, Issue 10/4, 2019, Page(s) 568-582, ISSN 1869-408X Publisher: Springer Pub. Co., DOI: 10.1007/s13239-019-00431-4 Reducing the Complexity of Musculoskeletal Models Using Gaussian Process Emulators Author(s): Ivan Benemerito, Erica Montefiori, Alberto Marzo and Claudia Mazzà Published in: Applied Sciences, 2022, ISSN 2076-3417 Publisher: MDPI DOI: 10.3390/app122412932 Evaluation of patient tissue selection methods for deriving equivalent density calibration for femoral bone quantitative CT analyses Author(s): C. Winsor, X. Li, M. Qasim, C.R. Henak, P.J. Pickhardt, H. Ploeg, M. Viceconti Published in: Bone, Issue 143, 2021, Page(s) 115759, ISSN 8756-3282 Publisher: 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 Author(s): David W. Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman van Vlijmen, Gary Tresadern, Peter V. Coveney Published in: Advanced Theory and Simulations, Issue 3/1, 2019, Page(s) 1900194, ISSN 2513-0390 Publisher: John Wiley & Sons DOI: 10.1002/adts.201900194 Large scale relative protein ligand binding affinities using non-equilibrium alchemy Author(s): Vytautas Gapsys, Laura Pérez-Benito, Matteo Aldeghi, Daniel Seeliger, Herman van Vlijmen, Gary Tresadern, Bert L. de Groot Published in: Chemical Science, Issue 11/4, 2020, Page(s) 1140-1152, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/c9sc03754c High arrhythmic risk in antero-septal acute myocardial ischemia is explained by increased transmural reentry occurrence Author(s): Hector Martinez-Navarro, Ana Mincholé, Alfonso Bueno-Orovio, Blanca Rodriguez Published in: Scientific Reports, Issue 9/1, 2019, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-019-53221-2 SkeleDock: A Web Application for Scaffold Docking in PlayMolecule Author(s): Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis Published in: Journal of Chemical Information and Modeling, Issue 60/6, 2020, Page(s) 2673-2677, ISSN 1549-9596 Publisher: 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 Author(s): Christos Kotsalos, Jonas Latt, Bastien Chopard Published in: Journal of Computational Physics, Issue 398, 2019, Page(s) 108905, ISSN 0021-9991 Publisher: Academic Press DOI: 10.1016/j.jcp.2019.108905 Biorheology of occlusive thrombi formation under high shear: in vitro growth and shrinkage Author(s): Britt J. M. van Rooij, Gábor Závodszky, Alfons G. Hoekstra, David N. Ku Published in: Scientific Reports, Issue 10/1, 2020, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-020-74518-7 Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method Author(s): Alexander Heifetz, Inaki Morao, M. Madan Babu, Tim James, Michelle W. Y. Southey, Dmitri G. Fedorov, Matteo Aldeghi, Michael J. Bodkin, Andrea Townsend-Nicholson Published in: Journal of Chemical Theory and Computation, Issue 16/4, 2020, Page(s) 2814-2824, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.9b01136 TorchMD: A Deep Learning Framework for Molecular Simulations Author(s): Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noe, Toni Giorgino, Gianni De Fabritiis Published in: Journal of Chemical Theory and Computation, Issue 17/4, 2021, Page(s) 2355-2363, ISSN 1549-9618 Publisher: 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 Author(s): 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 Published in: Computer Methods in Applied Mechanics and Engineering, Issue 361, 2020, Page(s) 112762, ISSN 0045-7825 Publisher: 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 Author(s): 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 Published in: Royal Society Open Science, Issue 7/2, 2020, Page(s) 191752, ISSN 2054-5703 Publisher: Royal Society Publishing DOI: 10.1098/rsos.191752 Parametric Analysis of an Efficient Boundary Condition to Control Outlet Flow Rates in Large Arterial Networks Author(s): Sharp Chim Yui Lo, J. W. S. McCullough, P. V. Coveney Published in: Scientific Reports, 2022, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-022-21923-9 DeltaDelta neural networks for lead optimization of small molecule potency Author(s): José Jiménez-Luna, Laura Pérez-Benito, Gerard Martínez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis Published in: Chemical Science, Issue 10/47, 2019, Page(s) 10911-10918, ISSN 2041-6520 Publisher: Royal Society of Chemistry DOI: 10.1039/c9sc04606b AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations Author(s): Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr, Gianni De Fabritiis Published in: Journal of Chemical Theory and Computation, Issue 16/7, 2020, Page(s) 4685-4693, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c00205# Finite element analysis informed variable selection for femoral fracture risk prediction Author(s): Mark Taylor, Marco Viceconti, Pinaki Bhattacharya, Xinshan Li Published in: Journal of the Mechanical Behavior of Biomedical Materials, Issue 118, 2021, Page(s) 104434, ISSN 1751-6161 Publisher: Elsevier BV DOI: 10.1016/j.jmbbm.2021.104434 Computational prediction of GPCR oligomerization Author(s): Andrea Townsend-Nicholson, Nojood Altwaijry, Andrew Potterton, Inaki Morao, Alexander Heifetz Published in: Current Opinion in Structural Biology, Issue 55, 2019, Page(s) 178-184, ISSN 0959-440X Publisher: Elsevier BV DOI: 10.1016/j.sbi.2019.04.005 Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders Author(s): Andrew Potterton, Fouad S. Husseini, Michelle W. Y. Southey, Mike J. Bodkin, Alexander Heifetz, Peter V. Coveney, Andrea Townsend-Nicholson Published in: Journal of Chemical Theory and Computation, Issue 15/5, 2019, Page(s) 3316-3330, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.8b01270 TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing Author(s): Mateusz K. Bieniek, Agastya P. Bhati, Shunzhou Wan, Peter V. Coveney Published in: Journal of Chemical Theory and Computation, Issue 17/2, 2021, Page(s) 1250-1265, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.0c01179 Spherization of red blood cells and platelet margination in COPD patients Author(s): 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 Published in: Annals of the New York Academy of Sciences, Issue 1485/1, 2021, Page(s) 71-82, ISSN 0077-8923 Publisher: New York Academy of Sciences DOI: 10.1111/nyas.14489 Characterising GPCR–ligand interactions using a fragment molecular orbital-based approach Author(s): Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Matteo Aldeghi, Laurie Sarrat, Dmitri G Fedorov, Mike J Bodkin, Andrea Townsend-Nicholson Published in: Current Opinion in Structural Biology, Issue 55, 2019, Page(s) 85-92, ISSN 0959-440X Publisher: 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 Author(s): Alexander Gheorghiu, Peter V. Coveney, Alya A. Arabi Published in: Physical Chemistry Chemical Physics, Issue 23/10, 2021, Page(s) 6252-6265, ISSN 1463-9076 Publisher: Royal Society of Chemistry DOI: 10.1039/d0cp06218a Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations Author(s): Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis Published in: Journal of Chemical Information and Modeling, Issue 60/10, 2020, Page(s) 5003-5010, ISSN 1549-9596 Publisher: 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 Author(s): Z. Altai, M. Viceconti, X. Li, A.C. Offiah Published in: Clinical Radiology, Issue 75/1, 2020, Page(s) 78.e9-78.e16, ISSN 0009-9260 Publisher: 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 Author(s): Andrea Townsend-Nicholson Published in: Interface Focus, Issue 10/6, 2020, Page(s) 20200003, ISSN 2042-8898 Publisher: Royal Society Publishing DOI: 10.1098/rsfs.2020.0003 Hierarchically Structured Bioinspired Nanocomposites Author(s): 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 Published in: Nature Materials, 2022, ISSN 1476-4660 Publisher: Nature DOI: 10.1038/s41563-022-01384-1 Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange Author(s): Shunzhou Wan, Gary Tresadern, Laura Pérez‐Benito, Herman Vlijmen, Peter V. Coveney Published in: Advanced Theory and Simulations, Issue 3/1, 2019, Page(s) 1900195, ISSN 2513-0390 Publisher: John Wiley & Sons DOI: 10.1002/adts.201900195 Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Author(s): S. Wan, A. Bhati, D. Wright, I. Wall, A. Graves, D. Green, P. V. Coveney Published in: J. Chem. Inf. Model., 2022, ISSN 1549-960X Publisher: ACS DOI: 10.1021/acs.jcim.2c00255 When we can trust computers (and when we can't) Author(s): Peter V. Coveney, Roger R. Highfield Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Issue 379/2197, 2021, ISSN 1364-503X Publisher: Royal Society of London DOI: 10.1098/rsta.2020.0067 Are CT-Based Finite Element Model Predictions of Femoral Bone Strengthening Clinically Useful? Author(s): Marco Viceconti, Muhammad Qasim, Pinaki Bhattacharya, Xinshan Li Published in: Current Osteoporosis Reports, Issue 16/3, 2018, Page(s) 216-223, ISSN 1544-1873 Publisher: Current Science Inc. DOI: 10.1007/s11914-018-0438-8 FabSim3: An automation toolkit for verified simulations using high performance computing Author(s): D. Groen, H. Arabnejad, D. Suleimenova, W. Edeling, E. Raffin, Y. Xue, K. Bronik, N. Monnier, P. V. Coveney Published in: Computer Physics Communications, 2022, ISSN 0010-4655 Publisher: 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 Author(s): Zainab Altai, Muhammad Qasim, Xinshan Li, Marco Viceconti Published in: Clinical Biomechanics, Issue 68, 2019, Page(s) 137-143, ISSN 0268-0033 Publisher: 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 Author(s): Sha Li, Bastien Chopard, Jonas Latt Published in: Journal of Computational Science, Issue 38, 2019, Page(s) 101045, ISSN 1877-7503 Publisher: Elsevier BV DOI: 10.1016/j.jocs.2019.101045 From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras Author(s): Peter V. Coveney, Roger R. Highfield Published in: Journal of Computational Science, Issue 46, 2020, Page(s) 101093, ISSN 1877-7503 Publisher: 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 Author(s): B. J. M. van Rooij, G. Závodszky, A. G. Hoekstra, D. N. Ku Published in: Interface Focus, Issue 11/1, 2021, Page(s) 20190126, ISSN 2042-8898 Publisher: 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 Author(s): Zainab Altai, Erica Montefiori, Bart van Veen, Margaret A. Paggiosi, Eugene V. McCloskey, Marco Viceconti, Claudia Mazzà, Xinshan Li Published in: PLOS ONE, Issue 16/2, 2021, Page(s) e0245121, ISSN 1932-6203 Publisher: Public Library of Science DOI: 10.1371/journal.pone.0245121 How quickly can we predict trimethoprim resistance using alchemical free energy methods? Author(s): Philip W. Fowler Published in: Interface Focus, Issue 10/6, 2020, Page(s) 20190141, ISSN 2042-8898 Publisher: Royal Society Publishing DOI: 10.1098/rsfs.2019.0141 Towards blood flow in the virtual human: efficient self-coupling of HemeLB Author(s): 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 Published in: Interface Focus, Issue 11/1, 2021, Page(s) 20190119, ISSN 2042-8898 Publisher: Royal Society Publishing DOI: 10.1098/rsfs.2019.0119 Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors Author(s): Shunzhou Wan, Andrew Potterton, Fouad S. Husseini, David W. Wright, Alexander Heifetz, Maciej Malawski, Andrea Townsend-Nicholson, Peter V. Coveney Published in: Interface Focus, Issue 10/6, 2020, Page(s) 20190128, ISSN 2042-8898 Publisher: Royal Society Publishing DOI: 10.1098/rsfs.2019.0128 Hydrodynamic Resistance of Intracranial Flow-Diverter Stents: Measurement Description and Data Evaluation Author(s): Benjamin Csippa, Dániel Gyürki, Gábor Závodszky, István Szikora, György Paál Published in: Cardiovascular Engineering and Technology, Issue 11/1, 2020, Page(s) 1-13, ISSN 1869-408X Publisher: 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 Author(s): Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis Published in: Scientific Reports, Issue 10/1, 2020, ISSN 2045-2322 Publisher: Nature Publishing Group DOI: 10.1038/s41598-020-69322-2 The influence of red blood cell deformability on hematocrit profiles and platelet margination Author(s): Benjamin Czaja, Mario Gutierrez, Gábor Závodszky, David de Kanter, Alfons Hoekstra, Omolola Eniola-Adefeso Published in: PLOS Computational Biology, Issue 16/3, 2020, Page(s) e1007716, ISSN 1553-7358 Publisher: PLOS DOI: 10.1371/journal.pcbi.1007716 Digital blood in massively parallel CPU/GPU systems for the study of platelet transport Author(s): Christos Kotsalos, Jonas Latt, Joel Beny, Bastien Chopard Published in: Interface Focus, Issue 11/1, 2021, Page(s) 20190116, ISSN 2042-8898 Publisher: Royal Society Publishing DOI: 10.1098/rsfs.2019.0116 Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility Author(s): A. Wade, A. P. Bhati, S. Wan, P. V. Coveney Published in: J. Chem. Theory Comput, 2022, ISSN 1549-9626 Publisher: ACS DOI: 10.1021/acs.jctc.2c00114 Identifying the start of a platelet aggregate by the shear rate and the cell-depleted layer Author(s): B. J. M. van Rooij, G. Závodszky, V. W. Azizi Tarksalooyeh, A. G. Hoekstra Published in: Journal of The Royal Society Interface, Issue 16/159, 2019, Page(s) 20190148, ISSN 1742-5689 Publisher: The Royal Society DOI: 10.1098/rsif.2019.0148 Book chapters (5) A Heterogeneous Multi-scale Model for Blood Flow Author(s): Benjamin Czaja, Gábor Závodszky, Alfons Hoekstra Published in: Computational Science – ICCS 2020 - 20th International Conference, Amsterdam, The Netherlands, June 3–5, 2020, Proceedings, Part VI, Issue 12142, 2020, Page(s) 403-409, ISBN 978-3-030-50432-8 Publisher: Springer International Publishing DOI: 10.1007/978-3-030-50433-5_31 Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) Method Author(s): Alexander Heifetz, Andrea Townsend-Nicholson Published in: Quantum Mechanics in Drug Discovery, Issue 2114, 2020, Page(s) 177-186, ISBN 978-1-0716-0281-2 Publisher: Springer US DOI: 10.1007/978-1-0716-0282-9_12 Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method Author(s): Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Dmitri G. Fedorov, Mike J. Bodkin, Andrea Townsend-Nicholson Published in: Quantum Mechanics in Drug Discovery, Issue 2114, 2020, Page(s) 163-175, ISBN 978-1-0716-0281-2 Publisher: Springer US DOI: 10.1007/978-1-0716-0282-9_11 Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method Author(s): Alexander Heifetz, Vladimir Sladek, Andrea Townsend-Nicholson, Dmitri G. Fedorov Published in: Quantum Mechanics in Drug Discovery, Issue 2114, 2020, Page(s) 187-205, ISBN 978-1-0716-0281-2 Publisher: Springer US DOI: 10.1007/978-1-0716-0282-9_13 Conformational Searching with Quantum Mechanics Author(s): Matthew Habgood, Tim James, Alexander Heifetz Published in: Quantum Mechanics in Drug Discovery, Issue 2114, 2020, Page(s) 207-229, ISBN 978-1-0716-0281-2 Publisher: Springer US DOI: 10.1007/978-1-0716-0282-9_14 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
