Computational Equilibrium Thermodynamic and Kinetic Analysis of K-Ras Dimerization through an Effector Binding Surface Suggests Limited Functional Role.

@article{SayyedAhmad2016ComputationalET,
  title={Computational Equilibrium Thermodynamic and Kinetic Analysis of K-Ras Dimerization through an Effector Binding Surface Suggests Limited Functional Role.},
  author={Abdallah Sayyed-Ahmad and Kwang-Jin Cho and John F Hancock and Alemayehu A. Gorfe},
  journal={The journal of physical chemistry. B},
  year={2016},
  volume={120 33},
  pages={8547-56}
}
Dimer formation is believed to have a substantial impact on regulating K-Ras function. However, the evidence for dimerization and the molecular details of the process are scant. In this study, we characterize a K-Ras pseudo-C2-symmetric dimerization interface involving the effector interacting β2-strand. We used structure matching and all-atom molecular dynamics (MD) simulations to predict, refine, and investigate the stability of this interface. Our MD simulation suggested that the β2-dimer is… CONTINUE READING