Using the Local Elevation Method to Construct Optimized Umbrella Sampling Potentials
Calculation of the Relative Free Energies and Interconversion Barriers of Glucopyranose Ring Conformers in Water
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Date
2010-01Type
- Journal Article
Publication status
publishedJournal / series
Journal of computational chemistryVolume
Pages / Article No.
Publisher
WileySubject
Molecular dynamics; Free energy calculations; Local elevation; Umbrella sampling; Glucopyranose; Ring conformersOrganisational unit
03304 - Van Gunsteren, Wilfred F. (emeritus)
Notes
Received 1 August 2008, Accepted 19 January 2009, Published online 1 May 2009.More
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