Gianni De Fabritiis

ScholarGPS® ID: 26151464185677

Affiliation

Pompeu Fabra University, Barcelona, Catalonia, Spain

Affiliation History

Field

Engineering and Computer Science

Discipline

Computer Science

Top Specialties

Metrics Summary

Publication Count

109

Predicted Citations

9,579

Predicted h-index

Ranking

Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
Patents
NIH/NSF

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TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations (journal article) Pelaez, Raul P. \| Simeon, Guillem \| Galvelis, Raimondas \| Mirarchi, Antonio \| Eastman, Peter \| Doerr, Stefan \| Thölke, Philipp \| Markland, Thomas E. \| De Fabritiis, Gianni Journal of Chemical Theory and Computation, volume 20, issue 10, pages 4076-4087 (2024). 10.1021/acs.jctc.4c00253 Cited by (1) \| Cite \| Source
PURA syndrome-causing mutations impair PUR-domain integrity and affect P-body association (journal article) Proske, Marcel \| Janowski, Robert \| Bacher, Sabrina \| Kang, Hyun-Seo \| Monecke, Thomas \| Koehler, Tony \| Hutten, Saskia \| Tretter, Jana \| Crois, Anna \| Molitor, Lena \| ... \| Niessing, Dierk eLife, volume 13 (2024). 10.7554/eLife.93561.3 Cited by (2) \| Cite \| Source
PURA syndrome-causing mutations impair PUR-domain integrity and affect P-body association (journal article) Proske, Marcel \| Janowski, Robert \| Bacher, Sabrina \| Kang, Hyun-Seo \| Monecke, Thomas \| Koehler, Tony \| Hutten, Saskia \| Tretter, Jana \| Crois, Anna \| Molitor, Lena \| ... \| Niessing, Dierk eLife, volume 13 (2024). 10.7554/eLife.93561 Cited by (1) \| Cite \| Source
Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials (journal article) Sabanés Zariquiey, Francesc \| Galvelis, Raimondas \| Gallicchio, Emilio \| Chodera, John D. \| Markland, Thomas E. \| De Fabritiis, Gianni Journal of Chemical Information and Modeling, volume 64, issue 5, pages 1481-1485 (2024). 10.1021/acs.jcim.3c02031 Cited by (4) \| Cite \| Source
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data (journal article) Torrens-Fontanals, Mariona \| Tourlas, Panagiotis \| Doerr, Stefan \| De Fabritiis, Gianni Journal of Chemical Information and Modeling, volume 64, issue 3, pages 584-589 (2024). 10.1021/acs.jcim.3c01776 Cited by (1) \| Cite \| Source
Top-Down Machine Learning of Coarse-Grained Protein Force Fields (journal article) Navarro, Carles \| Majewski, Maciej \| De Fabritiis, Gianni Journal of Chemical Theory and Computation, volume 19, issue 21, pages 7518-7526 (2023). 10.1021/acs.jctc.3c00638 Cited by (2) \| Cite \| Source
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics (journal article) Galvelis, Raimondas \| Varela-Rial, Alejandro \| Doerr, Stefan \| Fino, Roberto \| Eastman, Peter \| Markland, Thomas E. \| Chodera, John D. \| De Fabritiis, Gianni Journal of Chemical Information and Modeling, volume 63, issue 18, pages 5701-5708 (2023). 10.1021/acs.jcim.3c00773 Cited by (21) \| Cite \| Source
Machine learning coarse-grained potentials of protein thermodynamics (journal article) Majewski, Maciej \| Pérez, Adrià \| Thölke, Philipp \| Doerr, Stefan \| Charron, Nicholas E. \| Giorgino, Toni \| Husic, Brooke E. \| Clementi, Cecilia \| Noé, Frank \| De Fabritiis, Gianni Nature Communications, volume 14, issue 1 (2023). 10.1038/s41467-023-41343-1 Cited by (23) \| Cite \| Source
Equivariant Graph Neural Networks for Toxicity Prediction (journal article) Cremer, Julian \| Medrano Sandonas, Leonardo \| Tkatchenko, Alexandre \| Clevert, Djork-Arné \| De Fabritiis, Gianni Chemical Research in Toxicology (2023). 10.1021/acs.chemrestox.3c00032 Cited by (13) \| Cite \| Source
Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics (journal article) Herrera-Nieto, Pablo \| Pérez, Adrià \| De Fabritiis, Gianni Journal of Chemical Theory and Computation, volume 19, issue 13, pages 3817-3824 (2023). 10.1021/acs.jctc.3c00008 Cited by (2) \| Cite \| Source
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series (journal article) Sabanés Zariquiey, Francesc \| Pérez, Adrià \| Majewski, Maciej \| Gallicchio, Emilio \| De Fabritiis, Gianni Journal of Chemical Information and Modeling, volume 63, issue 8, pages 2438-2444 (2023). 10.1021/acs.jcim.3c00178 Cited by (5) \| Cite \| Source
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials (journal article) Eastman, Peter \| Behara, Pavan Kumar \| Dotson, David L. \| Galvelis, Raimondas \| Herr, John E. \| Horton, Josh T. \| Mao, Yuezhi \| Chodera, John D. \| Pritchard, Benjamin P. \| Wang, Yuanqing \| ... \| Markland, Thomas E. Scientific Data, volume 10, issue 1 (2023). 10.1038/s41597-022-01882-6 Cited by (30) \| Cite \| Source
Structure based virtual screening: Fast and slow (journal article) Varela‐Rial, Alejandro \| Majewski, Maciej \| De Fabritiis, Gianni WIREs Computational Molecular Science, volume 12, issue 2 (2022). 10.1002/wcms.1544 Cited by (29) \| Cite \| Source
PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks (journal article) Varela-Rial, Alejandro \| Maryanow, Iain \| Majewski, Maciej \| Doerr, Stefan \| Schapin, Nikolai \| Jiménez-Luna, José \| De Fabritiis, Gianni Journal of Chemical Information and Modeling, volume 62, issue 2, pages 225-231 (2022). 10.1021/acs.jcim.1c00691 Cited by (10) \| Cite \| Source
The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases (journal article) Olehnovics, Edgar \| Yin, Junqi \| Pérez, Adrià \| De Fabritiis, Gianni \| Bonomo, Robert A. \| Bhowmik, Debsindhu \| Haider, Shozeb Frontiers in Microbiology, volume 12 (2021). 10.3389/fmicb.2021.720991 Cited by (6) \| Cite \| Source
TorchMD: A Deep Learning Framework for Molecular Simulations (journal article) Doerr, Stefan \| Majewski, Maciej \| Pérez, Adrià \| Krämer, Andreas \| Clementi, Cecilia \| Noe, Frank \| Giorgino, Toni \| De Fabritiis, Gianni Journal of Chemical Theory and Computation, volume 17, issue 4, pages 2355-2363 (2021). 10.1021/acs.jctc.0c01343 Cited by (119) \| Cite \| Source
Generative Models for Molecular Design (journal article) Merz, Kenneth M. \| De Fabritiis, Gianni \| Wei, Guo-Wei Journal of Chemical Information and Modeling, volume 60, issue 12, pages 5635-5636 (2020). 10.1021/acs.jcim.0c01388 Cited by (9) \| Cite \| Source
Coarse graining molecular dynamics with graph neural networks (journal article) Husic, Brooke E. \| Charron, Nicholas E. \| Lemm, Dominik \| Wang, Jiang \| Pérez, Adrià \| Majewski, Maciej \| Krämer, Andreas \| Chen, Yaoyi \| Olsson, Simon \| de Fabritiis, Gianni \| ... \| Clementi, Cecilia The Journal of Chemical Physics, volume 153, issue 19 (2020). 10.1063/5.0026133 Cited by (105) \| Cite \| Source
Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations (journal article) Herrera-Nieto, Pablo \| Pérez, Adrià \| De Fabritiis, Gianni Journal of Chemical Information and Modeling, volume 60, issue 10, pages 5003-5010 (2020). 10.1021/acs.jcim.0c00381 Cited by (10) \| Cite \| Source
Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations (journal article) Herrera-Nieto, Pablo \| Pérez, Adrià \| De Fabritiis, Gianni Scientific Reports, volume 10, issue 1 (2020). 10.1038/s41598-020-69322-2 Cited by (11) \| Cite \| Source