Dr. Lockhart uses computational methods to study biomolecules of medical importance. He frequently employs all-atom molecular dynamics simulations with enhanced sampling algorithms to exhaustively explore the conformational ensembles of target systems and compute their thermodynamic properties of interest. In particular, he has focused on uncovering the mechanisms that govern the interactions between intrinsically disordered Alzheimer’s disease Aβ peptides, lipid bilayers, and ligands.
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