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Gianni De Fabritiis
Gianni De Fabritiis
Computational Science Laboratory, Icrea Research Professor. twitter:@gdefabritiis
Verified email at upf.edu - Homepage
Title
Cited by
Cited by
Year
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
8312009
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
7482013
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
6292011
KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
J Jiménez, M Skalic, G Martinez-Rosell, G De Fabritiis
Journal of chemical information and modeling 58 (2), 287-296, 2018
5472018
DeepSite: protein-binding site predictor using 3D-convolutional neural networks
J Jiménez, S Doerr, G Martínez-Rosell, AS Rose, G De Fabritiis
Bioinformatics 33 (19), 3036-3042, 2017
3342017
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
3132009
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
3082016
Machine learning of coarse-grained molecular dynamics force fields
J Wang, S Olsson, C Wehmeyer, A Pérez, NE Charron, G De Fabritiis, ...
ACS central science 5 (5), 755-767, 2019
2822019
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), 1005-1011, 2017
2692017
Emergence of Multiple EGFR Extracellular Mutations during Cetuximab Treatment in Colorectal CancerEGFR Mutations and Resistance to Cetuximab
S Arena, B Bellosillo, G Siravegna, A Martínez, I Cañadas, L Lazzari, ...
Clinical cancer research 21 (9), 2157-2166, 2015
2502015
Foundations of dissipative particle dynamics
EG Flekkøy, PV Coveney, G De Fabritiis
Physical Review E 62 (2), 2140, 2000
2152000
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
1942010
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
1682014
Shape-based generative modeling for de novo drug design
M Skalic, J Jiménez, D Sabbadin, G De Fabritiis
Journal of chemical information and modeling 59 (3), 1205-1214, 2019
1452019
Multiscale modeling of liquids with molecular specificity
G De Fabritiis, R Delgado-Buscalioni, PV Coveney
Physical review letters 97 (13), 134501, 2006
1302006
PlayMolecule ProteinPrepare: a web application for protein preparation for molecular dynamics simulations
G Martínez-Rosell, T Giorgino, G De Fabritiis
Journal of chemical information and modeling 57 (7), 1511-1516, 2017
1282017
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
1152010
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
1122012
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
1102007
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
1062009
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