Analyzing Proton-Coupled Electron Transfer in Photosynthetic Bacterial Reaction Center Using Computational Tools

Author

• Rongmei Wei, The Graduate Center, City University of New YorkFollow

Date of Degree

9-2026

Document Type

Doctoral Dissertation

Degree Name

Doctor of Philosophy

Program

Chemistry

Advisor

Marilyn Gunner

Committee Members

Emilio Gallicchio

Ronald L Koder

Subject Categories

Bioinformatics | Biophysics | Molecular Biology | Structural Biology

Keywords

Proton transfer, Electron transfer, Molecular Dynamics, Biophysics

Abstract

Proton-coupled electron transfer (PCET) is a key mechanism underlying energy conversion in photosynthetic systems. In bacterial reaction centers, efficient charge separation and stabilization depend on the coordinated transfer of electrons and protons across a network of cofactors and surrounding residues. However, the molecular factors governing this coupling remain incompletely understood.

In this work, I apply computational approaches to investigate PCET in the photosynthetic bacterial reaction center. Molecular dynamics simulations are used to capture conformational dynamics and solvent effects, while Multi-Conformation Continuum Electrostatics (MCCE) calculations are employed to determine protonation states and their coupling to electron transfer.

The results show that dynamic protonation changes of key residues modulate the electrostatic environment and directly influence electron transfer energetics and pathways. In particular, proton rearrangements are closely linked to quinone reduction and proton uptake, contributing to proton gradient formation. This study provides mechanistic insight into PCET and highlights the interplay between protein dynamics, electrostatics, and redox chemistry in biological energy conversion.

Recommended Citation

Wei, Rongmei, "Analyzing Proton-Coupled Electron Transfer in Photosynthetic Bacterial Reaction Center Using Computational Tools" (2026). CUNY Academic Works.
https://academicworks.cuny.edu/gc_etds/6833