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
Metadata only
Datum
2010-01Typ
- Journal Article
Publikationsstatus
publishedExterne Links
Zeitschrift / Serie
Journal of Computational ChemistryBand
Seiten / Artikelnummer
Verlag
WileyThema
Molecular dynamics; Free energy calculations; Local elevation; Umbrella sampling; Glucopyranose; Ring conformersOrganisationseinheit
03304 - Van Gunsteren, Wilfred F. (emeritus)
Anmerkungen
Received 1 August 2008, Accepted 19 January 2009, Published online 1 May 2009.