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Free Energy Calculation of Protein Conformational Changes using Parallel Cascade Selection Molecular Dynamics Simulation and Markov State Model

โœ Scribed by Nishihara, Yasutaka; Harada, Ryuhei; Kitao, Akio


Book ID
122450079
Publisher
Biophysical Society
Year
2014
Tongue
English
Weight
38 KB
Volume
106
Category
Article
ISSN
0006-3495

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A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational