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MJ Harvey
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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
9492009
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
3722016
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
3682009
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
2082010
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
1802014
High-throughput molecular dynamics: the powerful new tool for drug discovery
MJ Harvey, G De Fabritiis
Drug Discovery Today, 2012
1142012
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
942005
Swan: A tool for porting CUDA programs to OpenCL
MJ Harvey, G De Fabritiis
Computer Physics Communications 182 (4), 1093-1099, 2011
912011
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
722019
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
582008
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
562008
Wiley Interdiscip
JN Harvey, G De Fabritiis
Rev.: Comput. Mol. Sci 4 (1), 2014
532014
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
472012
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
392017
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
322015
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
312005
Dimensionality reduction methods for molecular simulations
S Doerr, I Ariz-Extreme, MJ Harvey, G De Fabritiis
arXiv preprint arXiv:1710.10629, 2017
292017
Scientific grid computing: The first generation
J Chin, MJ Harvey, S Jha, PV Coveney
Computing in science & engineering 7 (5), 24-32, 2005
282005
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
282005
AceCloud: molecular dynamics simulations in the cloud
MJ Harvey, G De Fabritiis
Journal of chemical information and modeling 55 (5), 909-914, 2015
262015
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