MJ Harvey

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Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, Acellera twitter:@gdefabritiisVerified email at upf.edu
Henry S. RzepaEmeritus Professor of Computational Chemistry, Imperial College LondonVerified email at imperial.ac.uk
PV CoveneyUCLVerified email at ucl.ac.uk
Stefan DoerrAcellera LtdVerified email at upf.edu
Toni GiorginoConsiglio Nazionale delle RicercheVerified email at cnr.it
Stephen M. PicklesSTFCVerified email at stfc.ac.uk
Jim DowningCEO, MetailVerified email at pobox.com
Andrew PorterComputational Scientist, Science and Technology Facilities Council, UKVerified email at stfc.ac.uk
Julia Contreras-GarcíaCNRS & Sorbonne UniversitéVerified email at lct.jussieu.fr
Shantenu JhaRutgers University and Brookhaven National LaboratoryVerified email at rutgers.edu
Noe FrankMicrosoft ResearchVerified email at microsoft.com
Gerard Martínez-RosellPost-doc, Universitat Pompeu FabraVerified email at upf.edu
Jens HartingHelmholtz Institute Erlangen-Nürnberg for Renewable Energy (IET-2), Forschungszentrum JülichVerified email at fz-juelich.de
Noelia FerruzCentre for Genomic RegulationVerified email at crg.eu
Hugh Christopher GreenwellProfessor of Geochemistry, Durham UniversityVerified email at durham.ac.uk
Jordi MestresChemotargets SLVerified email at chemotargets.com
Jamie VicaryUniversity of CambridgeVerified email at cl.cam.ac.uk
Mike JonesResearch Computing, The University of ManchesterVerified email at manchester.ac.uk
Robert HainesDirector of Research IT; Honorary Lecturer (Computer Science), University of ManchesterVerified email at manchester.ac.uk
Daniel ScottResearch Engineer, MITVerified email at mit.edu

MJ Harvey

Imperial College London

Verified email at imperial.ac.uk

Molecular dynamics Research Computing HPC


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ACEMD: accelerating biomolecular dynamics in the microsecond time scale MJ Harvey, G Giupponi, GD Fabritiis Journal of chemical theory and computation 5 (6), 1632-1639, 2009	974	2009
HTMD: high-throughput molecular dynamics for molecular discovery S Doerr, MJ Harvey, F Noé, G De Fabritiis Journal of chemical theory and computation 12 (4), 1845-1852, 2016	395	2016
An implementation of the smooth particle mesh Ewald method on GPU hardware MJ Harvey, G De Fabritiis Journal of chemical theory and computation 5 (9), 2371-2377, 2009	388	2009
High-throughput all-atom molecular dynamics simulations using distributed computing I Buch, MJ Harvey, T Giorgino, DP Anderson, G De Fabritiis Journal of chemical information and modeling 50 (3), 397-403, 2010	214	2010
The Houk–List transition states for organocatalytic mechanisms revisited A Armstrong, RA Boto, P Dingwall, J Contreras-Garcia, MJ Harvey, ... Chemical Science 5 (5), 2057-2071, 2014	186	2014
High-throughput molecular dynamics: the powerful new tool for drug discovery MJ Harvey, G De Fabritiis Drug Discovery Today, 2012	116	2012
Interlayer structure and bonding in nonswelling primary amine intercalated clays HC Greenwell, MJ Harvey, P Boulet, AA Bowden, PV Coveney, A Whiting Macromolecules 38 (14), 6189-6200, 2005	94	2005
Swan: A tool for porting CUDA programs to OpenCL MJ Harvey, G De Fabritiis Computer Physics Communications 182 (4), 1093-1099, 2011	91	2011
A scalable molecular force field parameterization method based on density functional theory and quantum-level machine learning R Galvelis, S Doerr, JM Damas, MJ Harvey, G De Fabritiis Journal of chemical information and modeling 59 (8), 3485-3493, 2019	83	2019
The impact of accelerator processors for high-throughput molecular modeling and simulation G Giupponi, MJ Harvey, G De Fabritiis Drug discovery today 13 (23-24), 1052-1058, 2008	58	2008
SPECTRa: the deposition and validation of primary chemistry research data in digital repositories J Downing, P Murray-Rust, AP Tonge, P Morgan, HS Rzepa, F Cotterill, ... Journal of chemical information and modeling 48 (8), 1571-1581, 2008	56	2008
Wiley Interdiscip JN Harvey, G De Fabritiis Rev.: Comput. Mol. Sci 4 (1), 2014	55	2014
A survey of computational molecular science using graphics processing units MJ Harvey, G De Fabritiis Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (5), 734-742, 2012	47	2012
Drug discovery and molecular dynamics: methods, applications and perspective beyond the second timescale G Martinez-Rosell, T Giorgino, MJ Harvey, G de Fabritiis Current topics in medicinal chemistry 17 (23), 2617-2625, 2017	41	2017
Insights from fragment hit binding assays by molecular simulations N Ferruz, MJ Harvey, J Mestres, G De Fabritiis Journal of chemical information and modeling 55 (10), 2200-2205, 2015	32	2015
Detection and tracking of defects in the gyroid mesophase J Harting, MJ Harvey, J Chin, PV Coveney Computer physics communications 165 (2), 97-109, 2005	32	2005
Dimensionality reduction methods for molecular simulations S Doerr, I Ariz-Extreme, MJ Harvey, G De Fabritiis arXiv preprint arXiv:1710.10629, 2017	30	2017
Scientific grid computing: The first generation J Chin, MJ Harvey, S Jha, PV Coveney Computing in science & engineering 7 (5), 24-32, 2005	29	2005
WEDS: a Web services-based environment for distributed simulation PV Coveney, J Vicary, J Chin, M Harvey Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2005	28	2005
AceCloud: molecular dynamics simulations in the cloud MJ Harvey, G De Fabritiis Journal of chemical information and modeling 55 (5), 909-914, 2015	27	2015

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