These projects aim to simulate the dynamics of a large number of designed mini-proteins (< 50 residues), to establish the ability of molecular simulations to accurately predict thermodynamic and kinetic effects of designed mutations. We aim to develop a library of experimental and simulation data so we can compare the performance of different techniques for computational protein design, such as adaptive sampling. Prediction and design of mini-protein structure and dynamics is highly relevant to developing new biotherapeutics for a wide range of human diseases.
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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