Structure-Based Discovery of Active Pan-KRas Inhibitors Targeting G12D Mutants by Enhanced Sampling Simulations.

Abstract excerpt

Ras is a node protein in the classic tumor signaling pathway known as RAS-RAF-MEK. Mutations in Ras are reported to occur in approximately 19% of human cancers. Among them, the G12D mutation is one of the most prevalent mutations found in Ras. In this study, we performed replica-exchange molecular dynamics (REMD) simulations on the KRas G12D mutant, revealing that its conformational space is remarkably different...

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