Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
König, Gerhard, Hudson, Phillip S., Boresch, Stefan, Woodcock, H. LeeVolume:
10
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct401118k
Date:
April, 2014
File:
PDF, 1.12 MB
english, 2014