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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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Bibliographische Detailangaben
Veröffentlicht in:Biomolecules
Hauptverfasser: Kanada, Ryo, Tokuhisa, Atsushi, Tsuda, Koji, Okuno, Yasushi, Terayama, Kei
Format: Artigo
Sprache:Inglês
Veröffentlicht: MDPI 2020
Schlagworte:
Online Zugang: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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