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ORCIDPhilippe H. Hünenberger
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2020 – today
- 2023
[j17]Salomé Rieder
, Marina P. Oliveira, Sereina Riniker, Philippe H. Hünenberger:
Development of an open-source software for isomer enumeration. J. Cheminformatics 15(1): 10 (2023)- 2022
- [j16]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): 175-192 (2022) - [j15]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): 644-653 (2022) - [j14]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): 3043-3056 (2022) - 2020
- [j13]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): 5407-5423 (2020)
2010 – 2019
- 2016
- [j12]Wojciech Plazinski, Alice Lonardi, Philippe H. Hünenberger:
Revision of the GROMOS 56A6CARBO force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains. J. Comput. Chem. 37(3): 354-365 (2016) - 2015
- [j11]Noah S. Bieler, Philippe H. Hünenberger:
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS. J. Comput. Chem. 36(22): 1686-1697 (2015) - 2012
- [j10]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): 340-353 (2012) - [j9]Bruno A. C. Horta, Zhixiong Lin, Wei Huang, Sereina Riniker, Wilfred F. van Gunsteren, Philippe H. Hünenberger:
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. J. Comput. Chem. 33(24): 1907-1917 (2012) - 2011
- [j8]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): 998-1032 (2011) - 2010
- [j7]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): 1-23 (2010)
2000 – 2009
- 2006
- [j6]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): 1163-1176 (2006) - 2005
- [j5]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): 725-737 (2005) - [j4]Roberto D. Lins, Philippe H. Hünenberger:
A new GROMOS force field for hexopyranose-based carbohydrates. J. Comput. Chem. 26(13): 1400-1412 (2005) - [j3]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): 1719-1751 (2005) - 2004
- [j2]Tim N. Heinz, Philippe H. Hünenberger:
A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions. J. Comput. Chem. 25(12): 1474-1486 (2004) - 2001
- [j1]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): 501-508 (2001)
Coauthor Index
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