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Revealing binding selectivity of inhibitors toward bromodomain-containing proteins 2 and 4 using multiple short molecular dynamics simulations and free energy analyses

Wang, LF; Wang, Y; Yang, ZY; Zhao, J; Sun, HB; Wu, SL

Wang, LF (corresponding author), Shandong Jiaotong Univ, Sch Sci, Jinan, Peoples R China.; Yang, ZY (corresponding author), Jiangxi Agr Univ, Dept Phys, Nanchang, Jiangxi, Peoples R China.

SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2020; 31 (5): 373

Abstract

Emerging evidences indicate bromodomain-containing proteins 2 and 4 (BRD2 and BRD4) play critical roles in cancers, inflammations, cardiovascular dise......

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