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Computing Absolute Free Energy with Deep Generative Models

Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between states without intermediates. Here we introduce a general framewo...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Ding, Xinqiang, Zhang, Bin
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8053255/
https://ncbi.nlm.nih.gov/pubmed/33143418
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.0c08645
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