reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers
Hansen, Halvor S, Hünenberger, Philippe H
Published in Journal of computational chemistry (30.04.2011)
Published in Journal of computational chemistry (30.04.2011)
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Journal Article
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
Hansen, Halvor S, Hünenberger, Philippe H
Published in Journal of computational chemistry (15.01.2010)
Published in Journal of computational chemistry (15.01.2010)
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Journal Article
Theoretical Investigation of Solvent Effects on Glycosylation Reactions: Stereoselectivity Controlled by Preferential Conformations of the Intermediate Oxacarbenium-Counterion Complex
Satoh, Hiroko, Hansen, Halvor S, Manabe, Shino, van Gunsteren, Wilfred F, Hünenberger, Philippe H
Published in Journal of chemical theory and computation (08.06.2010)
Published in Journal of chemical theory and computation (08.06.2010)
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Journal Article
Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling
Perić-Hassler, Lovorka, Hansen, Halvor S., Baron, Riccardo, Hünenberger, Philippe H.
Published in Carbohydrate research (16.08.2010)
Published in Carbohydrate research (16.08.2010)
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Journal Article
Calculation of Relative Free Energies for Ligand-Protein Binding, Solvation, and Conformational Transitions Using the GROMOS Software
Riniker, Sereina, Christ, Clara D, Hansen, Halvor S, Hünenberger, Philippe H, Oostenbrink, Chris, Steiner, Denise, van Gunsteren, Wilfred F
Published in The journal of physical chemistry. B (24.11.2011)
Published in The journal of physical chemistry. B (24.11.2011)
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Journal Article
Ball-and-Stick Local Elevation Umbrella Sampling: Molecular Simulations Involving Enhanced Sampling within Conformational or Alchemical Subspaces of Low Internal Dimensionalities, Minimal Irrelevant Volumes, and Problem-Adapted Geometries
Hansen, Halvor S, Hünenberger, Philippe H
Published in Journal of chemical theory and computation (14.09.2010)
Published in Journal of chemical theory and computation (14.09.2010)
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Journal Article