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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.

H. Hansen, and P. Hünenberger. J. Comput. Chem., 32 (6): 998-1032 (2011)

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Philippe H M Bräunig

H -H Kaatz

Philippe Schafhausen

Philippe Coulon

Philippe Sorrel

Other publications of authors with the same name

Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulationsT. Heinz, W. Gunsteren, and P. Hünenberger. J. Chem. Phys., 115 (3): 1125--1136 (2001)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.H. Hansen, and P. Hünenberger. J. Comput. Chem., 31 (1): 1-23 (2010)A new GROMOS force field for hexopyranose-based carbohydrates.R. Lins, and P. Hünenberger. J. Comput. Chem., 26 (13): 1400-1412 (2005)Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol.B. Horta, Z. Lin, W. Huang, S. Riniker, W. van Gunsteren, and P. Hünenberger. J. Comput. Chem., 33 (24): 1907-1917 (2012)A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations.V. Kräutler, and P. Hünenberger. J. Comput. Chem., 27 (11): 1163-1176 (2006)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.H. Hansen, and P. Hünenberger. J. Comput. Chem., 32 (6): 998-1032 (2011)Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.S. Rieder, B. Ries, K. Schaller, C. Champion, E. Barros, P. Hünenberger, and S. Riniker. J. Chem. Inf. Model., 62 (12): 3043-3056 (2022)Ewald artifacts in computer simulations of ionic solvation and ion--ion interaction: A continuum electrostatics studyP. Hunenberger, and J. McCammon. The Journal of Chemical Physics, 110 (4): 1856-1872 (1999)Car-Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous SolutionsT. Todorova, P. Hunenberger, and J. Hutter. Journal of Chemical Theory and Computation, 4 (5): 779-789 (2008)

BibSonomy

Disambiguation of "Hünenberger, Philippe H."