Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations

Bao, HY; Wang, W; Sun, HB; Chen, JZ

Bao, HY (通讯作者)，Shandong Univ Tradit Chinese Med, Sch Pharm, Jinan, Peoples R China.;Chen, JZ (通讯作者)，Shandong Jiaotong Univ, Sch Sci, Jinan, Peoples R China.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 2023; 38 (1):

Abstract

Mutations highly affect the structural flexibility of two switch domains in M-RAS considered an important target of anticancer drug design. Gaussian a......

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