Enhanced Conformational Sampling with an Adaptive Coarse-Grained Elastic Network Model Using Short-Time All-Atom Molecular Dynamics

[Image: see text] Compared to all-atom molecular dynamics (AA-MD) simulations, coarse-grained (CG) MD simulations can significantly reduce calculation costs. However, existing CG-MD methods are unsuitable for sampling structures that depart significantly from the initial structure without any biased...

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Detalles Bibliográficos
Autores principales: Kanada, Ryo, Terayama, Kei, Tokuhisa, Atsushi, Matsumoto, Shigeyuki, Okuno, Yasushi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009098/
https://www.ncbi.nlm.nih.gov/pubmed/35325529
http://dx.doi.org/10.1021/acs.jctc.1c01074

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