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
26
17
views
downloads
All versions This version
Views 2626
Downloads 1717
Data volume 186.0 MB186.0 MB
Unique views 2626
Unique downloads 1717
More info on how stats are collected.
Indexed in
Publication date:
March 30, 2017
DOI:
10.5281/zenodo.439376

Zenodo DOI Badge

DOI 

10.5281/zenodo.439376

Markdown 

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.439376.svg)](https://doi.org/10.5281/zenodo.439376)

reStructedText 

.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.439376.svg
   :target: https://doi.org/10.5281/zenodo.439376

HTML 

<a href="https://doi.org/10.5281/zenodo.439376"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.439376.svg" alt="DOI"></a>

Image URL 

https://zenodo.org/badge/DOI/10.5281/zenodo.439376.svg

Target URL 

https://doi.org/10.5281/zenodo.439376

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

Share

Cite as

Export