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.

Files (10.9 MB)
Name Size
poster.pdf
md5:c6edd0b793b837a2711778d80dfcb7c8
10.9 MB Download
19
13
views
downloads
All versions This version
Views 1919
Downloads 1313
Data volume 142.2 MB142.2 MB
Unique views 1919
Unique downloads 1313

Share

Cite as