Deciphering Conformational Changes of the GDP-Bound NRAS Induced by Mutations G13D, Q61R, and C118S through Gaussian Accelerated Molecular Dynamic Simulations

Deciphering Conformational Changes of the GDP-Bound NRAS Induced by Mutations G13D, Q61R, and C118S through Gaussian Accelerated Molecular Dynamic Simulations

The conformational changes in switch domains significantly affect the activity of NRAS. Gaussian-accelerated molecular dynamics (GaMD) simulations of three separate replicas were performed to decipher the effects of G13D, Q16R, and C118S on the conformational transformation of the GDP-bound NRAS. Th...

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Bibliographic Details
Main Authors: Zhiping Yu, Hongyi Su, Jianzhong Chen, Guodong Hu
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Molecules
Subjects:
NRAS
GDP
MR-GaMD simulations
free energy landscapes
principal component analysis
Online Access:https://www.mdpi.com/1420-3049/27/17/5596

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