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

Published 2014 View Full Article

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Title
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
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 10, Issue 4, Pages 1406-1419
Publisher
American Chemical Society (ACS)
Online
2014-02-12
DOI
10.1021/ct401118k

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