Philippe H. Hünenberger
Orcid: 0000-0002-9420-7998
According to our database1,
Philippe H. Hünenberger
authored at least 17 papers
between 2001 and 2023.
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Bibliography
2023
J. Cheminformatics, December, 2023
2022
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
J. Chem. Inf. Model., 2022
Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm.
J. Comput. Chem., 2022
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.
J. Comput. Aided Mol. Des., 2022
2020
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling.
J. Chem. Inf. Model., 2020
2016
Revision of the GROMOS 56A6<sub>CARBO</sub> force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains.
J. Comput. Chem., 2016
2015
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus <i>λ</i>-LEUS.
J. Comput. Chem., 2015
2012
J. Comput. Chem., 2012
Reoptimized interaction parameters for the peptide-backbone model compound <i>N</i>-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol.
J. Comput. Chem., 2012
2011
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.
J. Comput. Chem., 2011
2010
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.
J. Comput. Chem., 2010
2006
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.
J. Comput. Chem., 2006
2005
J. Comput. Chem., 2005
J. Comput. Chem., 2005
2004
A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions.
J. Comput. Chem., 2004
2001
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.
J. Comput. Chem., 2001