A kinetic origin of Vps34-IN-3 selectivity for VPS34 over PI3K revealed by supervised molecular dynamics and potential of mean force analysis

Description

Vps34-IN-3, a selective VPS34 inhibitor, exhibits pronounced selectivity over PI3Kα, though its underlying atomic-level mechanism remains unclear. In this study, to elucidate the origin of its selectivity, we dynamically characterized the complete binding and unbinding pathways using Supervised Molecular Dynamics (SuMD) and Potential of Mean Force (PMF) calculations. This data set contains the critical input and output files of used and generated in this study.

Institutions

• Anhui Medical University

  Anhui, Hefei

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