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

Molecules (Basel, Switzerland) - 30 Aug 2022

Yu Zhiping, Su Hongyi, Chen Jianzhong, Hu Guodong

Abstract excerpt

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. The analyses of root-mean-square fluctuations and dynamics cross-correlation maps indicated that the structural...

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PMID: 36080363
DOI: 10.3390/molecules27175596
PMCID: PMC9457619

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