Biological and Chemical Physics Commons^™

Monte Carlo, Molecular Dynamics And Network Analysis Of The Gramicidin Water Channel And Proton Transfer Pathways To Qb In Photosynthetic Reaction Centers, Yingying Zhang

Dissertations, Theses, and Capstone Projects

Water molecules play a key role in all biochemical processes. They help define the shape of proteins, and they are reactant or product in many reactions and are released as ligands are bound. They facilitate transfer of protons through transmembrane proton channel, pump and transporter proteins. Continuum electrostatics (CE) force fields such as used in MCCE (Multi-Conformation Continuum Electrostatics) capture electrostatic interactions in biomolecules with an implicit solvent, to give the averaged solvent water equilibrium properties. Hybrid CE methods can use explicit water molecules within the protein surrounded by implicit solvent. These hybrid methods permit the study of explicit hydrogen …