Multiscale Free Energy Simulations: An Efficient Method for...

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. Lee
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Volume:
10
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct401118k
Date:
April, 2014
File:
PDF, 1.12 MB
english, 2014
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