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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Detalles Bibliográficos
Autores principales: Kanada, Ryo, Tokuhisa, Atsushi, Tsuda, Koji, Okuno, Yasushi, Terayama, Kei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7175118/
https://www.ncbi.nlm.nih.gov/pubmed/32245275
http://dx.doi.org/10.3390/biom10030482

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7175118/
https://www.ncbi.nlm.nih.gov/pubmed/32245275
http://dx.doi.org/10.3390/biom10030482

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