Predicting Binding Free Energies in a Large Combinatorial Chemical Space Using Multisite λ Dynamics
Vilseck, Jonah Z., Armacost, Kira A., Hayes, Ryan L., Goh, Garrett B., Brooks, Charles L.Language:
english
Journal:
The Journal of Physical Chemistry Letters
DOI:
10.1021/acs.jpclett.8b01284
Date:
June, 2018
File:
PDF, 731 KB
english, 2018