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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| Data volume | 207.9 MB | 207.9 MB |
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Indexed in
- Publication date:
- March 30, 2017
- DOI:
-
- Keyword(s):
- ligand-unbinding molecular-dynamics weighted-ensemble WEXplore drug-design kinetics
- License (for files):
- Creative Commons Attribution 4.0 International