![]() Christopher J. Langmead
New Methods for Modeling Biolmolecular Structures
The structural dynamics of proteins mediate biological function. These dynamics are most often studied using molecular dynamics simulation, which is extremely expensive. We present a fast and accurate alternative to MD that can be used to study the thermodynamics of biomolecular systems. Our method uses Markov Random Fields and Generalized Belief Propagation to perform free energy calculations. We present results relevant to: i) protein design, and ii) the rational design of drugs and proteins.
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