Modeling and Kinetic Investigation for the Lipase-Catalyzed Esterification of Structural Isomeric Butanols
The lipase-catalyzed esterification reactions of structural isomeric butanols (n-, iso-, sec-, tert-) and butyric acid were investigated by quantum mechanical and molecular dynamics simulation analysis. The reaction pathways and reaction rates were predicted on the model system of Candida Antarctica lipase B (CALB) with substrates using the potential energy. The reaction rate and the trend of the catalyzed-esterification for lipase were analyzed by the reaction constant and the conformational preference of the whole system. The reaction rate could be described in terms of the Michaelis-Menten equation with a Ping-Pong Bi-Bi kinetic model with competitive inhibition. Calculated results from molecular modeling studies using CALB and substrates have been compared qualitatively with theoretical reaction constants. Conformational preference of enantiomers was also analyzed using the molecular dynamics simulation analysis. The purpose of this study is to investigate the reaction kinetics and mechanisms for the structural isomeric butanols by quantum mechanical and molecular dynamics simulation.
Molecular Modeling Quantum Mechanics Molecular Dynamics Simulation Candida Antarctica Lipase B Esterification Butanols Kinetics
Cheong Hoon Kwon Jeong Yeong Jeong Jeong Won Kang
Department of Chemical and Biological Engineering, Korea University, 5-1 Anam-Dong, Sungbuk-Ku, Seoul 136-701, Korea
国际会议
The 5th International Conference on Separation Science and Technology(第五届国际分离科学与技术会议)
北京
英文
2007-10-14（万方平台首次上网日期，不代表论文的发表时间）