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Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions
2013
Journal of Chemical Theory and Computation
The potential of mean force describing conformational changes of biomolecules is a central quantity that determines the function of biomolecular systems. Calculating an energy landscape of a process that depends on three or more reaction coordinates might require a lot of computational power, making some of multidimensional calculations practically impossible. Here, we present an efficient automatized umbrella sampling strategy for calculating multidimensional potential of mean force. The
doi:10.1021/ct300978b
pmid:23814508
pmcid:PMC3694627
fatcat:rzsbjx6aefcofptwbuc5lkjvfe