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Article

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

Molecules (Basel, Switzerland) - 30 Jan 2024

Yu Zhiping, Wang Zhen, Cui Xiuzhen, Cao Zanxia, Zhang Wanyunfei, Sun Kunxiao, Hu Guodong

Abstract excerpt

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 (FEL) calculations to investigate the impacts of two mutations (A59E and K117R) on GTP and GDP binding and the...

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Identifiers

PMID: 38338389
DOI: 10.3390/molecules29030645
PMCID: PMC10856033

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