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Dickson, Alex; Lotz, Samuel D. (2016)
Types: Unknown
Subjects: ligand-binding, residence-time, markovian-state-model, trypsin, WExplore, weighted-ensemble, molecular-dynamics, drug-binding
In this poster we present results from molecular dynamics sampling of benzamidine unbinding from trypsin. We give background on the weighted ensemble technique used (WExplore) and the Markovian state model construction. Our network shows three unique unbinding pathways including a never before observed unbinding pathway. We also estimate residence time to within one order of magnitude to the experimental value.
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