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Material Type: Artigo
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Machine learning implicit solvation for molecular dynamicsChen, Yaoyi ; Krämer, Andreas ; Charron, Nicholas E. ; Husic, Brooke E. ; Clementi, Cecilia ; Noé, FrankThe Journal of chemical physics, 2021-08, Vol.155 (8), p.84101-084101 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Coarse graining molecular dynamics with graph neural networksHusic, Brooke E. ; Charron, Nicholas E. ; Lemm, Dominik ; Wang, Jiang ; Pérez, Adrià ; Majewski, Maciej ; Krämer, Andreas ; Chen, Yaoyi ; Olsson, Simon ; de Fabritiis, Gianni ; Noé, Frank ; Clementi, CeciliaThe Journal of chemical physics, 2020-11, Vol.153 (19), p.194101-194101 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Quantitative comparison of adaptive sampling methods for protein dynamicsHruska, Eugen ; Abella, Jayvee R. ; Nüske, Feliks ; Kavraki, Lydia E. ; Clementi, CeciliaThe Journal of chemical physics, 2018-12, Vol.149 (24), p.244119-244119 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |