On the Accuracy of Molecular Simulation-based Predictions of k off Values: A Metadynamics Study
Capelli, Riccardo, Lyu, Wenping, Bolnykh, Viacheslav, Meloni, Simone, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Parrinello, Michele, Carloni, PaoloJournal:
The Journal of Physical Chemistry Letters
DOI:
10.1021/acs.jpclett.0c00999
Date:
July, 2020
File:
PDF, 9.36 MB
2020