Molecular modeling and design lab

Our research aims to understand molecular interactions at the atomic level and the nuanced relationships between structure, dynamics and function of biomolecules. We develop and apply computational methods to simulate molecular motions, complementing experimental observations. Through collaboration with groups that develop the Amber (external link) software package for molecular simulations, we have developed the Amber force field to simulate molecular interactions of lipid complexes. With the Amber lipid force field, we are currently able to simulate complex molecular systems of any composition. We apply these methods to understand the function of large molecular systems based on intermolecular forces and inherent dynamics. Our force field development is also relevant to methods for virtual screening of compound databases against any macromolecular target and integrates well with the experimental screening of small compounds at the Department of Biomedicine.