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Exploring Successful Parameter Region for Coarse-Grained Simulation of Biomolecules by Bayesian Optimization and Active Learning

Accompanied with an increase of revealed biomolecular structures owing to advancements in structural biology, the molecular dynamics (MD) approach, especially coarse-grained (CG) MD suitable for macromolecules, is becoming increasingly important for elucidating their dynamics and behavior. In fact,...

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Publicado en:Biomolecules
Main Authors: Kanada, Ryo, Tokuhisa, Atsushi, Tsuda, Koji, Okuno, Yasushi, Terayama, Kei
Formato: Artigo
Idioma:Inglês
Publicado: MDPI 2020
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7175118/
https://ncbi.nlm.nih.gov/pubmed/32245275
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/biom10030482
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