Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins

Overview

Journal J Phys Chem B

Publisher American Chemical Society

Specialty Chemistry

Date 2022 Dec 2

PMID 36459423

Authors

Yu Liu

Chenghan Li

Gregory A Voth

Affiliations

Soon will be listed here.

Abstract

Transition state theory (TST) is widely employed for estimating the transition rate of a reaction when combined with free energy sampling techniques. A derivation of the transition theory rate expression for a general -dimensional case is presented in this work which specifically focuses on water-assisted proton transfer/transport reactions, especially for protein systems. Our work evaluates the TST prefactor calculated at the transition state dividing surface compared to one sampled, as an approximation, in the reactant state in four case studies of water-assisted proton transport inside membrane proteins and highlights the significant impact of the prefactor position dependence in proton transport processes.

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