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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109
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Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
Wang, Jiang; Olsson, Simon; Wehmeyer, Christoph; Perez, Adria; Charron, Nicholas E.; de Fabritiis, Gianni; Noe, Frank; Clementi, Cecilia
ACS CENTRAL SCIENCE
2374-7943 (2019)
DOI /
10.1021/acscentsci.8b00913
Gold DOAJ, Green published
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82
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Coarse graining molecular dynamics with graph neural networks
Husic, Brooke E.; Charron, Nicholas E.; Lemm, Dominik; Wang, Jiang; Perez, Adria; Majewski, Maciej; Kramer, Andreas; Chen, Yaoyi; Olsson, Simon; de Fabritiis, Gianni; Noe, Frank; Clementi, Cecilia
JOURNAL OF CHEMICAL PHYSICS
0021-9606 (2020)
DOI /
10.1063/5.0026133
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16
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Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations
Herrera-Nieto, Pablo; Perez, Adria; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.0c00381
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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
Green submitted
