Gianni De Fabritiis
Gianni De Fabritiis
Computational Science Laboratory, Icrea Research Professor at Universitat Pompeu Fabra
Verified email at upf.edu - Homepage
TitleCited byYear
ACEMD: accelerating biomolecular dynamics in the microsecond time scale
MJ Harvey, G Giupponi, G De Fabritiis
Journal of Chemical Theory and Computation 5 (6), 1632-1639, 2009
5572009
Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations
I Buch, T Giorgino, G De Fabritiis
Proceedings of the National Academy of Sciences 108 (25), 10184, 2011
4282011
Identification of slow molecular order parameters for Markov model construction
G Pérez-Hernández, F Paul, T Giorgino, G De Fabritiis, F Noé
The Journal of chemical physics 139 (1), 07B604_1, 2013
3402013
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
1962009
Foundations of dissipative particle dynamics
EG Flekkøy, PV Coveney, G De Fabritiis
Physical Review E 62 (2), 2140, 2000
1932000
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
1492010
Emergence of multiple EGFR extracellular mutations during cetuximab treatment in colorectal cancer
S Arena, B Bellosillo, G Siravegna, A Martínez, I Cañadas, L Lazzari, ...
Clinical cancer research 21 (9), 2157-2166, 2015
1362015
Multiscale modeling of liquids with molecular specificity
G De Fabritiis, R Delgado-Buscalioni, PV Coveney
Physical review letters 97 (13), 134501, 2006
1032006
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
962016
Induced effects of sodium ions on dopaminergic G-protein coupled receptors
J Selent, F Sanz, M Pastor, G De Fabritiis
PLoS Computational Biology 6 (8), e1000884, 2010
872010
Complete protein–protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling
N Plattner, S Doerr, G De Fabritiis, F Noé
Nature chemistry 9 (10), 1005, 2017
852017
On-the-fly learning and sampling of ligand binding by high-throughput molecular simulations
S Doerr, G De Fabritiis
Journal of chemical theory and computation 10 (5), 2064-2069, 2014
852014
Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation
FX Guix, G Ill-Raga, R Bravo, T Nakaya, G de Fabritiis, M Coma, ...
Brain 132 (5), 1335-1345, 2009
852009
Kinetic characterization of the critical step in HIV-1 protease maturation
SK Sadiq, F Noé, G De Fabritiis
Proceedings of the National Academy of Sciences 109 (50), 20449-20454, 2012
842012
Fluctuating hydrodynamic modeling of fluids at the nanoscale
G De Fabritiis, M Serrano, R Delgado-Buscalioni, PV Coveney
Physical Review E 75 (2), 026307, 2007
842007
On size and growth of business firms
G De Fabritiis, F Pammolli, M Riccaboni
Physica A: Statistical Mechanics and its Applications 324 (1), 38-44, 2003
792003
Discrete random walk models for symmetric Lévy–Feller diffusion processes
R Gorenflo, G De Fabritiis, F Mainardi
Physica A: Statistical Mechanics and its Applications 269 (1), 79-89, 1999
741999
High-throughput molecular dynamics: the powerful new tool for drug discovery
MJ Harvey, G De Fabritiis
Drug discovery today 17 (19-20), 1059-1062, 2012
722012
Swan: A tool for porting CUDA programs to OpenCL
MJ Harvey, G De Fabritiis
Computer Physics Communications, 2011
652011
Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP2-Regulated Dynamics of the N-Terminus
G Khelashvili, N Stanley, MA Sahai, J Medina, MV LeVine, L Shi, ...
ACS chemical neuroscience 6 (11), 1825-1837, 2015
612015
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Articles 1–20