Data from: Prediction of Threonine-Tyrosine Kinase Receptor-Ligand Unbinding Kinetics with Multiscale Milestoning and Metadynamics
Owning Institution: UC San Diego, Research Data Curation Program
About this Collection
This collection contains a set of full Simulation Enable Estimation of Kinetic Rates (SEEKR) simulations and calculation results for eight inhibitors of the threonine tyrosine kinase (TTK) target. For each of these systems, starting structures were generated with metadynamics and steered molecular dynamics for generating starting structures in order to compare the two methods. Full simulation files as well as milestoning analysis results are included, as well as convergence outputs and plots. View this collection on the contributor's website.View our statement on digital primary resources and historical description.
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