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Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics

โœ Scribed by Arrar, Mehrnoosh; Sinko, William; Fajer, Mikolai; Agusto, Cesar; Oliveira, F. de; McCammon, J. Andrew


Book ID
122169573
Publisher
Biophysical Society
Year
2012
Tongue
English
Weight
35 KB
Volume
102
Category
Article
ISSN
0006-3495

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## Abstract Replica exchange accelerated molecular dynamics (REXAMD) is a method that enhances conformational sampling while retaining at least one replica on the original potential, thus avoiding the statistical problems of exponential reweighting. In this article, we study three methods that can