Philippe H. Hünenberger

17 papers Journal 17
YearRankTypeTitle / Venue / Authors
2023 J jnl
Development of an open-source software for isomer enumeration.
J. Cheminformatics
Salomé Rieder, Marina P. Oliveira, Sereina Riniker, Philippe H. Hünenberger
2022 J jnl
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.
Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker
2022 J jnl
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.
J. Comput. Aided Mol. Des.
Benjamin Ries, Salomé Rieder, Clemens Rhiner, Philippe H. Hünenberger, Sereina Riniker
2022 J jnl
Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm.
J. Comput. Chem.
Yan M. H. Gonçalves, Sadra Kashefolgheta, Marina P. Oliveira, Philippe H. Hünenberger, Bruno A. C. Horta
2020 J jnl
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling.
J. Chem. Inf. Model.
Gerhard König, Nina Glaser, Benjamin Schroeder, Alzbeta Kubincová, Philippe H. Hünenberger, Sereina Riniker
2016 J jnl
Revision of the GROMOS 56A6
J. Comput. Chem.
Wojciech Plazinski, Alice Lonardi, Philippe H. Hünenberger
2015 J jnl
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus
J. Comput. Chem.
Noah S. Bieler, Philippe H. Hünenberger
2012 J jnl
New functionalities in the GROMOS biomolecular simulation software.
J. Comput. Chem.
Anna-Pitschna E. Kunz, Jane R. Allison, Daan P. Geerke, Bruno A. C. Horta, Philippe H. Hünenberger, Sereina Riniker, Nathan Schmid, Wilfred F. van Gunsteren
2012 J jnl
Reoptimized interaction parameters for the peptide-backbone model compound
J. Comput. Chem.
Bruno A. C. Horta, Zhixiong Lin, Wei Huang, Sereina Riniker, Wilfred F. van Gunsteren, Philippe H. Hünenberger
2011 J jnl
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.
Halvor S. Hansen, Philippe H. Hünenberger
2010 J jnl
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.
Halvor S. Hansen, Philippe H. Hünenberger
2006 J jnl
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.
Vincent Kräutler, Philippe H. Hünenberger
2005 J jnl
A new GROMOS force field for hexopyranose-based carbohydrates.
J. Comput. Chem.
Roberto D. Lins, Philippe H. Hünenberger
2005 J jnl
An improved nucleic acid parameter set for the GROMOS force field.
J. Comput. Chem.
Thereza A. Soares, Philippe H. Hünenberger, Mika A. Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto D. Lins, Chris Oostenbrink, Wilfred F. van Gunsteren
2005 J jnl
The GROMOS software for biomolecular simulation: GROMOS05.
J. Comput. Chem.
Markus Christen, Philippe H. Hünenberger, Dirk Bakowies, Riccardo Baron, Roland Bürgi, Daan P. Geerke, Tim N. Heinz, Mika A. Kastenholz, Vincent Kräutler, Chris Oostenbrink, Christine Peter, Daniel Trzesniak, Wilfred F. van Gunsteren
2004 J jnl
A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions.
J. Comput. Chem.
Tim N. Heinz, Philippe H. Hünenberger
2001 J jnl
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.
J. Comput. Chem.
Vincent Kräutler, Wilfred F. van Gunsteren, Philippe H. Hünenberger