Graph theory has gained increasing recognition as a useful tool that allows for intuitive exploration of the complex dynamics of proteins and solvents in an attempt to correlate dynamical behaviors with properties such as allosteric regulation, energy transduction pathways, catalytic bias and proton and electron flow. A recently developed graph-based computational approach will be introduced a to investigate the mechanical coupling between distant parts of a protein, highlighting effective pathways via which protein motion can transfer energy between sites.The role of water and protonation of charged residues relevant to proton transport will also be discussed.

Exploring protein dynamics and water organization in proteins using graph theory

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.