Enhancing Biomolecular Sampling with Reinforcement Learning: A Tree Search Molecular Dynamics Simulation Method

[Image: see text] This paper proposes a novel molecular simulation method, called tree search molecular dynamics (TS-MD), to accelerate the sampling of conformational transition pathways, which require considerable computation. In TS-MD, a tree search algorithm, called upper confidence bounds for tr...

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Detalles Bibliográficos
Autores principales: Shin, Kento, Tran, Duy Phuoc, Takemura, Kazuhiro, Kitao, Akio, Terayama, Kei, Tsuda, Koji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6714528/
https://www.ncbi.nlm.nih.gov/pubmed/31497702
http://dx.doi.org/10.1021/acsomega.9b01480

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6714528/
https://www.ncbi.nlm.nih.gov/pubmed/31497702
http://dx.doi.org/10.1021/acsomega.9b01480

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