Accurate Characterization of the Allosteric Energy Landscapes, Binding Hotspots and Long-Range Communications for KRAS Complexes with Effector Proteins : Integrative Approach Using Microsecond Molecular Dynamics, Deep Mutational Scanning of Binding Energetics and Allosteric Network Modeling
Sian Xiao, Mohammed Alshahrani, Guang Hu, Peng Tao, Gennady M. Verkhivker
This study integrates molecular dynamics, mutational scanning, and network modeling to characterize KRAS-RAF1 binding hotspots, allostery, and conformational dynamics, revealing how oncogenic mutations alter binding affinity and signaling.
bioRxiv · Jan 27, 2025 · PreprintBiophysics