| 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 | 963 | 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 | 388 | 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 | 384 | 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 | 213 | 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 | 184 | 2014 |
| High-throughput molecular dynamics: the powerful new tool for drug discovery MJ Harvey, G De Fabritiis Drug Discovery Today, 2012 | 117 | 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 | 79 | 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 |
| Wiley Interdiscip JN Harvey, G De Fabritiis Rev.: Comput. Mol. Sci 4 (1), 2014 | 55 | 2014 |
| 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 | 55 | 2008 |
| 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 | 40 | 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 |
Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, Acellera twitter:@gdefabritiis在 upf.edu 的电子邮件经过验证
