Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics

作者：Mazzuca James^*; Garashchuk Sophya; Jakowski Jacek

来源：Chemical Physics Letters, 2012, 542: 153-158.

DOI：10.1016/j.cplett.2012.06.019

An approximate dynamics method, based on donor and acceptor quantum trajectory ensembles, is employed to model hydrogen tunneling and the kinetic isotope effect (KIE) in soybean lipoxygenase-1. The proton is treated as a three-dimensional quantum-mechanical particle moving between the donor and acceptor wells for multiple configurations of the active site. Substitution of the proton with a deuteron reduces the transmission probability, integrated over enzyme configurations, by a factor of 51, which is in reasonable agreement with the experimental value of KIE equal to 81, validating the applicability of the current approach in biological systems.

• 出版日期2012-7-23