Chemistry
Listando 5 trabajos del autor/autora 37
Lista de trabajos en el área Chemistry
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Article
TorchMD: A Deep Learning Framework for Molecular Simulations
Doerr, Stefan; Majewski, Maciej; Perez, Adria; Kramer, Andreas; Clementi, Cecilia; Noe, Frank; Giorgino, Toni; de Fabritiis, Gianni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2021)
DOI /
10.1021/acs.jctc.0c01343
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38
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Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling
Plattner, Nuria; Doerr, Stefan; de Fabritiis, Gianni; Noe, Frank
NATURE CHEMISTRY
1755-4330 (2017)
DOI /
10.1038/nchem.2785
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54
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High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD
Doerr, Stefan; Giorgino, Toni; Martinez-Rosell, Gerard; Damas, Joao M.; de Fabritiis, Gianni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2017)
DOI /
10.1021/acs.jctc.7b00480
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27
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A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
Galvelis, Raimondas; Doerr, Stefan; Damas, Joao M.; Harvey, Matt J.; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.9b00439
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7
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AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations
Perez, Adria; Herrera-Nieto, Pablo; Doerr, Stefan; de Fabritiis, Gianni
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2020)
DOI /
10.1021/acs.jctc.0c00205
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