Understanding the thermodynamics and kinetics of protein-ligand interactions is crucial for computational drug discovery. An exciting potential application of Markov State Model methodologies is the efficient and accurate estimation of both ligand affinities and residence times, using simulations in biased potentials. In this project, we are simulating a small host-guest system to determine the optimal enhanced sampling approaches to calculate rates and affinities.
List of Contributors
This project is managed by Prof. Vincent Voelz at Temple University.
Dr. Voelz's research focuses on using new simulation methods to unravel the mysteries of how proteins self-assemble into their functional folds, and to design folding and binding properties of proteins and peptide mimetics from first principles. The Voelz Lab participates in the Folding@home project, hosting two servers at Temple University. Dr. Voelz was formerly a postdoctoral scholar in the Vijay Pande lab at Stanford University.
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