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

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.