Published March 30, 2017 | Version v1
Poster Open

Unbiased Molecular Dynamics of 11 min Timescale Drug Unbinding Reveals Transition State Stabilizing Residues

  • 1. Michigan State University


Poster describing WExplore weighted ensemble enhanced sampling all atom molecular dynamics simulations unbinding of a drug molecule inhibitor (TPPU) of soluble epoxide hydrolase (sEH).

To be presented at ACS San Francisco 2017 and the Midwest Protein Folding Conference 2017 at Notre Dame University.



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