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Article

Impacts of Mutations in the P-Loop on Conformational Alterations of KRAS Investigated with Gaussian Accelerated Molecular Dynamics Simulations.

Molecules (Basel, Switzerland) - 23 Mar 2023

Shi Shuhua, Zheng Linqi, Ren Yonglian, Wang Ziyu

Abstract excerpt

G12 mutations heavily affect conformational transformation and activity of KRAS. In this study, Gaussian accelerated molecular dynamics (GaMD) simulations were performed on the GDP-bound wild-type (WT), G12A, G12D, and G12R KRAS to probe mutation-mediated impacts on conformational alterations of KRAS. The results indicate that three G12 mutations obviously affect the structural flexibility and internal dynamics...

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PMID: 37049650
DOI: 10.3390/molecules28072886
PMCID: PMC10095679

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