How the Conformational Movement of the Substrate Drives the Regioselective C–N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations - Wang, Zhanfeng; Diao, Wenwen; Wu, Peng; Li, Junfeng; Fu, Yuzhuang; Guo, Zhiyong; Cao, Zexing; Shaik, Sason; Wang, Binju (Journal of the American Chemical Society, 2023)
Keywords: amination; Cytochrome P-450 Enzyme System - metabolism; dipeptides; electric field; enzymes; hydrogen; Indoles; Molecular Conformation; molecular dynamics; Molecular Dynamics Simulation; Oxidation-Reduction; quantum mechanics; regioselectivity