K -Means Clustering Coarse-Graining (KMC-CG): A Next Generation Methodology for Determining Optimal Coarse-Grained Mappings of Large Biomolecules

Coarse-grained (CG) molecular dynamics (MD) has become a method of choice for simulating various large scale biomolecular processes; therefore, the systematic definition of the CG mappings for biomolecules remains an important topic. Appropriate CG mappings can significantly enhance the representabi...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 19; no. 23; p. 8987
Main Authors:	Wu, Jiangbo, Xue, Weizhi, Voth, Gregory A
Format:	Journal Article
Language:	English
Published:	United States 12.12.2023
Subjects:	Algorithms HIV-1 Molecular Dynamics Simulation
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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