Lotz, Samuel
Dickson, Alex
2017-03-30
<p>Poster describing WExplore weighted ensemble enhanced sampling all atom molecular dynamics simulations unbinding of a drug molecule inhibitor (TPPU) of soluble epoxide hydrolase (sEH).</p>
<p>To be presented at ACS San Francisco 2017 and the Midwest Protein Folding Conference 2017 at Notre Dame University.</p>
https://doi.org/10.5281/zenodo.439376
oai:zenodo.org:439376
Zenodo
https://doi.org/
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
ligand-unbinding molecular-dynamics weighted-ensemble WEXplore drug-design kinetics
Unbiased Molecular Dynamics of 11 min Timescale Drug Unbinding Reveals Transition State Stabilizing Residues
info:eu-repo/semantics/conferencePoster