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

James Mazzuca; Sophya Garashchuk; Jacek Jakowski

doi:10.1016/j.cplett.2012.06.019

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

James Mazzuca, Sophya Garashchuk, Jacek Jakowski

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	153-158
Number of pages	6
Journal	Chemical Physics Letters
Volume	542
DOIs	https://doi.org/10.1016/j.cplett.2012.06.019
State	Published - Jul 23 2012
Externally published	Yes

Funding

This material is based upon work partially supported by the National Science Foundation under Grants No. CHE-1056188 (J.M. and S.G.) and APRA-NSF-EPS-0919436 (J.J.). The TeraGrid/Xsede allocation TG-DMR110037 time on Kraken at National Institute for Computational Sciences and use of USC HPC cluster funded by the National Science Foundation under Grant No. CHE-1048629 are also acknowledged.

Funders	Funder number
National Science Foundation	0919436, 1048629, 1056188

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10.1016/j.cplett.2012.06.019

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abstract = "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.",

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AU - Garashchuk, Sophya

AU - Jakowski, Jacek

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AB - 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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

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