Publications by authors named "Halvor S Hansen"

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A GROMOS Parameter Set for Vicinal Diether Functions: Properties of Polyethyleneoxide and Polyethyleneglycol.
Patrick F J Fuchs, Halvor S Hansen, Philippe H Hünenberger, Bruno A C Horta

J Chem Theory Comput· October 2012

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Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.
Sereina Riniker, Clara D Christ, Halvor S Hansen, Philippe H Hünenberger, Chris Oostenbrink

J Phys Chem B· November 2011

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A 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.
Halvor S Hansen, Philippe H Hünenberger

J Comput Chem· April 2011

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Enhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling.
Halvor S Hansen, Xavier Daura, Philippe H Hünenberger

J Chem Theory Comput· September 2010

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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.
Halvor S Hansen, Philippe H Hünenberger

J Chem Theory Comput· September 2010

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Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling.
Lovorka Perić-Hassler, Halvor S Hansen, Riccardo Baron, Philippe H Hünenberger

Carbohydr Res· August 2010

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Theoretical Investigation of Solvent Effects on Glycosylation Reactions: Stereoselectivity Controlled by Preferential Conformations of the Intermediate Oxacarbenium-Counterion Complex.
Hiroko Satoh, Halvor S Hansen, Shino Manabe, Wilfred F van Gunsteren, Philippe H Hünenberger

J Chem Theory Comput· June 2010

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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.
Halvor S Hansen, Philippe H Hünenberger

J Comput Chem· January 2010

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