Exploring Configuration Space and Path Space of Biomolecules Using Enhanced Sampling Techniques—Searching for Mechanism and Kinetics of Biomolecular Functions

Exploring Configuration Space and Path Space of Biomolecules Using Enhanced Sampling Techniques—Searching for Mechanism and Kinetics of Biomolecular Functions

To understand functions of biomolecules such as proteins, not only structures but their conformational change and kinetics need to be characterized, but its atomistic details are hard to obtain both experimentally and computationally. Here, we review our recent computational studies using novel enha...

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Bibliographic Details
Main Authors: Hiroshi Fujisaki, Kei Moritsugu, Yasuhiro Matsunaga
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:International Journal of Molecular Sciences
Subjects:
molecular dynamics simulation
rare event
string method
multiscale enhanced sampling
weighted ensemble
multidrug transporter
Onsager–Machlup action
Online Access:http://www.mdpi.com/1422-0067/19/10/3177

Internet

http://www.mdpi.com/1422-0067/19/10/3177

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