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New JCTC paper on MaxCal modeling of protein mutations

posted Nov 28, 2016, 3:31 PM by Vincent Voelz   [ updated Nov 28, 2016, 4:10 PM ]

Congrats to Hongbin Wan and Guangfeng Zhou on their new paper published in the Journal of Chemical Theory and Computation!  

This new work describes a new statistical mechanical technique to compute changes in folding kinetics directly from changes in equilibrium state populations.  Our current approach to modeling folding kinetics for different protein sequences is to perform large-scale simulations, from which we construct transition network models of folding called Markov State Models.  In the future, this new method could be used to infer how mutations and other perturbations affect folding, and avoid the expense of having to do so many simulations for each sequence.

Wan, H., Zhou, G., & Voelz, V. A. (2016). A Maximum-Caliber Approach to Predicting Perturbed Folding Kinetics Due to Mutations. Journal of Chemical Theory and Computation, Article ASAP.