Philippe H. Hünenberger

Publication Activity (10 Years)

Years Active: 2001-2023
Publications (10 Years): 6

Top Topics

Belief Propagation

Active Contour Model

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

Salomé Rieder, Marina P. Oliveira, Sereina Riniker, Philippe H. Hünenberger
Development of an open-source software for isomer enumeration. J. Cheminformatics 15 (1) (2023)
Benjamin Ries, Salomé Rieder, Clemens Rhiner, Philippe H. Hünenberger, Sereina Riniker
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology. J. Comput. Aided Mol. Des. 36 (3) (2022)
Yan M. H. Gonçalves, Sadra Kashefolgheta, Marina P. Oliveira, Philippe H. Hünenberger, Bruno A. C. Horta
Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm. J. Comput. Chem. 43 (9) (2022)
Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker
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. 62 (12) (2022)
Gerhard König, Nina Glaser, Benjamin Schroeder, Alzbeta Kubincová, Philippe H. Hünenberger, Sereina Riniker
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. J. Chem. Inf. Model. 60 (11) (2020)
Wojciech Plazinski, Alice Lonardi, Philippe H. Hünenberger
force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains. J. Comput. Chem. 37 (3) (2016)
Noah S. Bieler, Philippe H. Hünenberger
-LEUS. J. Comput. Chem. 36 (22) (2015)
Bruno A. C. Horta, Zhixiong Lin, Wei Huang, Sereina Riniker, Wilfred F. van Gunsteren, Philippe H. Hünenberger
-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol. J. Comput. Chem. 33 (24) (2012)
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
New functionalities in the GROMOS biomolecular simulation software. J. Comput. Chem. 33 (3) (2012)
Halvor S. Hansen, Philippe H. Hünenberger
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. 32 (6) (2011)
Halvor S. Hansen, Philippe H. Hünenberger
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. 31 (1) (2010)
Vincent Kräutler, Philippe H. Hünenberger
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. 27 (11) (2006)
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
The GROMOS software for biomolecular simulation: GROMOS05. J. Comput. Chem. 26 (16) (2005)
Thereza A. Soares, Philippe H. Hünenberger, Mika A. Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto D. Lins, Chris Oostenbrink, Wilfred F. van Gunsteren
An improved nucleic acid parameter set for the GROMOS force field. J. Comput. Chem. 26 (7) (2005)
Roberto D. Lins, Philippe H. Hünenberger
A new GROMOS force field for hexopyranose-based carbohydrates. J. Comput. Chem. 26 (13) (2005)
Tim N. Heinz, Philippe H. Hünenberger
A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions. J. Comput. Chem. 25 (12) (2004)
Vincent Kräutler, Wilfred F. van Gunsteren, Philippe H. Hünenberger
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations. J. Comput. Chem. 22 (5) (2001)