Binding mechanism of inhibitors to p38α MAP kinase deciphered by using multiple replica Gaussian accelerated molecular dynamics and calculations of binding free energies. - Jianzhong Chen; Wei Wang; Haibo Sun; Laixue Pang; Huayin Bao (Comput. Biol. Medicine, 2021)

Conformational transformation of switch domains in GDP/K-Ras induced by G13 mutants: An investigation through Gaussian accelerated molecular dynamics simulations and principal component analysis. - Jianzhong Chen; Lifei Wang; Wei Wang; Haibo Sun; Laixue Pang; Huayin Bao (Comput. Biol. Medicine, 2021)