Conformational States of the GDP- and GTP-Bound HRAS Affected by A59E and K117R: An Exploration from Gaussian Accelerated Molecular Dynamics

Conformational States of the GDP- and GTP-Bound HRAS Affected by A59E and K117R: An Exploration from Gaussian Accelerated Molecular Dynamics

The HRAS protein is considered a critical target for drug development in cancers. It is vital for effective drug development to understand the effects of mutations on the binding of GTP and GDP to HRAS. We conducted Gaussian accelerated molecular dynamics (GaMD) simulations and free energy landscape...

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Bibliographic Details
Main Authors: Zhiping Yu, Zhen Wang, Xiuzhen Cui, Zanxia Cao, Wanyunfei Zhang, Kunxiao Sun, Guodong Hu
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Molecules
Subjects:
HRAS
mutation
GaMD simulations
free energy landscapes
principal component analysis
Online Access:https://www.mdpi.com/1420-3049/29/3/645

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