Abstract by Wendy Billings
Physics and Astronomy
Dennis Della Corte
Thermodynamic ensemble of peptide provides insight into experimentally observed cooperative interaction
A protein’s ability to function is highly dependent on its structure. Thus, an active area of research involves the development of methods for predictively increasing protein conformational stability. Recent experimental work in the chemistry department has shown that certain mutations in a peptide have cooperative effects and significantly stabilize tertiary structure. From experimental structure analysis alone, this could not be well explained. Here we present an approach that elucidates the experimental observations through computational dynamics analysis. We employ molecular dynamics simulations to model the thermodynamic ensemble and challenge the current biochemical interpretation of the data.