Non-Markov-Type Analysis and Diffusion Map Analysis for Molecular Dynamics Trajectory of Chignolin at a High Temperature

Non-Markov-Type Analysis and Diffusion Map Analysis for Molecular Dynamics Trajectory of Chignolin at a High Temperature

We apply the non-Markov-type analysis of state-to-state transitions to nearly microsecond molecular dynamics (MD) simulation data at a folding temperature of a small artificial protein, chignolin, and we found that the time scales obtained are consistent with our previous result using the weighted e...

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Bibliographic Details
Main Authors: Hiroshi Fujisaki, Hiromichi Suetani, Luca Maragliano, Ayori Mitsutake
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Life
Subjects:
molecular dynamics simulation
rare event
Markov state model
non-Markov-type analysis
diffusion map
weighted ensemble simulation
Online Access:https://www.mdpi.com/2075-1729/12/8/1188

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