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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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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2019
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6714528/ https://ncbi.nlm.nih.gov/pubmed/31497702 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b01480 |
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