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Gianni De Fabritiis
Gianni De Fabritiis
Computational Science Laboratory, Icrea Research Professor, Acellera 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
9412009
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), 2013
9382013
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
7612018
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
6922011
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
5102017
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
4122019
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
3692016
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
3612009
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
3362017
Emergence of Multiple EGFR Extracellular Mutations during Cetuximab Treatment in Colorectal Cancer
S Arena, B Bellosillo, G Siravegna, A Martínez, I Canadas, L Lazzari, ...
Clinical cancer research 21 (9), 2157-2166, 2015
2802015
Foundations of dissipative particle dynamics
EG Flekkøy, PV Coveney, G De Fabritiis
Physical Review E 62 (2), 2140, 2000
2242000
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
2102019
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
2102017
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
2072010
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
1862014
Machine learning for protein folding and dynamics
F Noé, G De Fabritiis, C Clementi
Current opinion in structural biology 60, 77-84, 2020
1522020
Coarse graining molecular dynamics with graph neural networks
BE Husic, NE Charron, D Lemm, J Wang, A Pérez, M Majewski, A Krämer, ...
The Journal of chemical physics 153 (19), 2020
1432020
TorchMD: A deep learning framework for molecular simulations
S Doerr, M Majewski, A Pérez, A Kramer, C Clementi, F Noe, T Giorgino, ...
Journal of chemical theory and computation 17 (4), 2355-2363, 2021
1412021
Multiscale modeling of liquids with molecular specificity
G De Fabritiis, R Delgado-Buscalioni, PV Coveney
Physical review letters 97 (13), 134501, 2006
1332006
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials
P Thölke, G De Fabritiis
International Conference on Learning Representations, 2021, 2022
1312022
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