Published March 30, 2017
| Version v1
Poster
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Unbiased Molecular Dynamics of 11 min Timescale Drug Unbinding Reveals Transition State Stabilizing Residues
Description
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.
Files
poster.pdf
Files
(10.9 MB)
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