161574
doi
10.5281/zenodo.161574
oai:zenodo.org:161574
Lotz, Samuel D.
Michigan State University
Conformational Network and Residence Time Estimation of Trypsin-Benzamidine Unbinding Pathways
Dickson, Alex
Michigan State University
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
ligand-binding
residence-time
markovian-state-model
trypsin
WExplore
weighted-ensemble
molecular-dynamics
drug-binding
<p>In this poster we present results from molecular dynamics sampling of benzamidine unbinding from trypsin. We give background on the weighted ensemble technique used (WExplore) and the Markovian state model construction. Our network shows three unique unbinding pathways including a never before observed unbinding pathway. We also estimate residence time to within one order of magnitude to the experimental value.</p>
Zenodo
2016-10-18
info:eu-repo/semantics/conferencePoster
656799
1579539087.232953
39978889
md5:073b2f801fc6e2f6991936e05ce3b48d
https://zenodo.org/records/161574/files/poster.pdf
public
isVersionOf
doi