Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations Are Needed to Reproduce Known Ligand Binding?
Evangelista, Wilfredo, Ellingson, Sally Rose, Smith, Jeremy C., Baudry, Jerome YvesJournal:
The Journal of Physical Chemistry B
DOI:
10.1021/acs.jpcb.8b11491
Date:
January, 2019
File:
PDF, 375 KB
2019