Hünenberger PH - Search Results

1

Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set.

Oliveira MP, Gonçalves YMH, Ol Gheta SK, Rieder SR, Horta BAC, Hünenberger PH. Oliveira MP, et al. Among authors: hunenberger ph. J Chem Theory Comput. 2022 Nov 8;18(11):6757-6778. doi: 10.1021/acs.jctc.2c00524. Epub 2022 Oct 3. J Chem Theory Comput. 2022. PMID: 36190354 Free PMC article.

2

Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: a comparative molecular dynamics study.

Horta BA, Perić-Hassler L, Hünenberger PH. Horta BA, et al. Among authors: hunenberger ph. J Mol Graph Model. 2010 Nov;29(3):331-46. doi: 10.1016/j.jmgm.2010.09.013. Epub 2010 Oct 8. J Mol Graph Model. 2010. PMID: 21115286

3

Enantiomeric segregation in the gel phase of lipid bilayers.

Horta BA, Hünenberger PH. Horta BA, et al. Among authors: hunenberger ph. J Am Chem Soc. 2011 Jun 8;133(22):8464-6. doi: 10.1021/ja202479u. Epub 2011 May 16. J Am Chem Soc. 2011. PMID: 21553889

4

New functionalities in the GROMOS biomolecular simulation software.

Kunz AP, Allison JR, Geerke DP, Horta BA, Hünenberger PH, Riniker S, Schmid N, van Gunsteren WF. Kunz AP, et al. Among authors: hunenberger ph. J Comput Chem. 2012 Jan 30;33(3):340-53. doi: 10.1002/jcc.21954. Epub 2011 Nov 11. J Comput Chem. 2012. PMID: 22076815

5

Temperature dependence of the dielectric permittivity of acetic acid, propionic acid and their methyl esters: a molecular dynamics simulation study.

Riniker S, Horta BA, Thijssen B, Gupta S, van Gunsteren WF, Hünenberger PH. Riniker S, et al. Among authors: hunenberger ph. Chemphyschem. 2012 Apr 10;13(5):1182-90. doi: 10.1002/cphc.201100949. Epub 2012 Mar 1. Chemphyschem. 2012. PMID: 22383366

6

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.

Horta BA, Lin Z, Huang W, Riniker S, van Gunsteren WF, Hünenberger PH. Horta BA, et al. Among authors: hunenberger ph. J Comput Chem. 2012 Sep 15;33(24):1907-17. doi: 10.1002/jcc.23021. Epub 2012 May 30. J Comput Chem. 2012. PMID: 22648867

7

Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations.

Laner M, Horta BA, Hünenberger PH. Laner M, et al. Among authors: hunenberger ph. Eur Biophys J. 2014 Nov;43(10-11):517-44. doi: 10.1007/s00249-014-0982-9. Epub 2014 Aug 24. Eur Biophys J. 2014. PMID: 25150983

8

Long-timescale motions in glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulation.

Laner M, Horta BA, Hünenberger PH. Laner M, et al. Among authors: hunenberger ph. J Mol Graph Model. 2015 Feb;55:48-64. doi: 10.1016/j.jmgm.2014.10.016. Epub 2014 Nov 8. J Mol Graph Model. 2015. PMID: 25437095

9

Flexible Boundaries for Multiresolution Solvation: An Algorithm for Spatial Multiscaling in Molecular Dynamics Simulations.

Szklarczyk OM, Bieler NS, Hünenberger PH, van Gunsteren WF. Szklarczyk OM, et al. Among authors: hunenberger ph. J Chem Theory Comput. 2015 Nov 10;11(11):5447-63. doi: 10.1021/acs.jctc.5b00406. Epub 2015 Oct 15. J Chem Theory Comput. 2015. PMID: 26574333

10

Multistate λ-local-elevation umbrella-sampling (MS-λ-LEUS): method and application to the complexation of cations by crown ethers.

Bieler NS, Tschopp JP, Hünenberger PH. Bieler NS, et al. Among authors: hunenberger ph. J Chem Theory Comput. 2015 Jun 9;11(6):2575-88. doi: 10.1021/acs.jctc.5b00118. J Chem Theory Comput. 2015. PMID: 26575556

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