Revealing conformational changes of GTP-bound NRAS mutants probed by GaMD and Markov state models

Lu Zhao; Jian Wang; Haipeng Ping; Wanchun Yang; Haijun Cao; Jianzhong Chen

doi:10.1039/d5cp04245c

January 1, 2026Physical Chemistry Chemical Physics

Revealing conformational changes of GTP-bound NRAS mutants probed by GaMD and Markov state models

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Key Points

The aim is to explore the conformational landscapes of GTP-bound NRAS and its oncogenic mutants.
Utilized GaMD simulations to analyze protein dynamics.
Employed Markov state models to study conformational transitions.
Conducted correlation network analysis to delineate relationships between conformations.
Identified distinct conformational landscapes for wild-type and mutant NRAS.
Revealed specific conformational changes associated with oncogenic mutations.

Implication

This research analyzes conformational changes in GTP-bound NRAS mutants, suggesting insights into their oncogenic behavior.

Abstract

GaMD simulations and Markov state models, complemented by correlation network analysis, were employed to delineate the conformational landscapes of GTP-bound wild-type NRAS and its oncogenic G12D, Q61R, and C118S mutants.

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Cite This Study

Zhao et al. (2026) studied this question.

synapsesocial.com/papers/698c1c33267fb587c655e7d4 https://doi.org/10.1039/d5cp04245c

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Revealing conformational changes of GTP-bound NRAS mutants probed by GaMD and Markov state models

Key Points

Implication

Abstract

Discussion

Cite This Study

Revealing conformational changes of GTP-bound NRAS mutants probed by GaMD and Markov state models

Key Points

Implication

Abstract

Discussion

Cite This Study

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