Poster Open Access

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

Lotz, Samuel; Dickson, Alex

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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Publication date:
March 30, 2017
DOI:
10.5281/zenodo.439376

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10.5281/zenodo.439376

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Keyword(s):
ligand-unbinding molecular-dynamics weighted-ensemble WEXplore drug-design kinetics
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Creative Commons Attribution 4.0 International

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