Applications: Chemistry and Chemical Engineering Methodologies: Data Visualization Relevant Projects:

Living Journal of Computational Molecular Science (Editorial Board)

Heather B. Mayes

Assistant Professor, Chemical Engineering

Heather B. Mayes, PhD, is Assistant Professor of Chemical Engineering in the College of Engineering at The University of Michigan, Ann Arbor.

The Team Mayes and Blue focuses on discovering fundamental structure-function relationships that govern how proteins and sugars interact in applications from renewable materials to human health. We use atomistic simulation (molecular mechanics and quantum mechanics) to determine the fundamental, microscopic interactions that determine macroscopically observable phenomena. The resulting mechanistic understanding is harnessed to engineer more efficient proteins to meet biotechnology needs, whether to break down biomass to create feedstock for renewable fuels and chemicals, or create prebiotic carbohydrates.

Molecular simulations allow us to discover fundamental mechanistic processes, such as the overall energies associated with carbohydrate procession into an enzyme (A), and the individual structural components governing the mechanism, such as electrostatic interactions as a function of position (B). These simulations create rich data sets from which we can determine these structure-function relationships and use them to make predictions of how mutations to proteins can change function, thus enabling rational enzyme design.