The overall goal of this research is to understand how the function of proteins of biomedical significance is affected by perturbations either deriving from the environment (such as solvent effects and binding of small molecules) or within the protein (such as amino acid mutation and oxidation). To achieve this goal, these researchers employ a combination of molecular dynamics computer simulations and quantum mechanical calculations to study how the perturbations affect the protein’s structure and dynamics. They are currently working on two projects using MSI:
- Determining the molecular mechanism by which different prion protein variants have different propensity to generate unfolded neurotoxic conformations
- Quantifying the effect and identifying the mechanism by which amino acid mutations shift the redox potential of azurin
Addressing these problems will help in the development of new targeted therapeutic solutions for the associated health conditions.