biostudies-literatureLiu YNational Institute of General Medical SciencesNIGMS NIH HHS10452-10459https://www.ebi.ac.uk/biostudies/studies/S-EPMC9762399biostudies-literatureUnknown126(49)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 <i>n</i>-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.The journal of physical chemistry. BGeneralized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins.PMC9762399R01 GM053148Liu YLi CVoth GAfalseGeneralized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins.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 <i>n</i>-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.2022-01-01T00:00:00Z2022 Dec2026-06-03T09:29:50.867Z2025-04-06T00:36:17.515ZS-EPMC97623993645942310.1021/acs.jpcb.2c06703