Riniker S - Search Results

1

Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution.

Hansen N, Dolenc J, Knecht M, Riniker S, van Gunsteren WF. Hansen N, et al. Among authors: riniker s. J Comput Chem. 2012 Mar 5;33(6):640-51. doi: 10.1002/jcc.22879. Epub 2012 Jan 7. J Comput Chem. 2012. PMID: 22228455

2

Correction to "Machine Learning of Partial Charges Derived From High-Quality Quantum-Mechanical Calculations".

Bleiziffer P, Schaller K, Riniker S. Bleiziffer P, et al. Among authors: riniker s. J Chem Inf Model. 2023 Apr 10;63(7):2265. doi: 10.1021/acs.jcim.3c00351. Epub 2023 Mar 20. J Chem Inf Model. 2023. PMID: 36940093 No abstract available.

3

Temperature and urea induced denaturation of the TRP-cage mini protein TC5b: A simulation study consistent with experimental observations.

Gattin Z, Riniker S, Hore PJ, Mok KH, van Gunsteren WF. Gattin Z, et al. Among authors: riniker s. Protein Sci. 2009 Oct;18(10):2090-9. doi: 10.1002/pro.223. Protein Sci. 2009. PMID: 19693803 Free PMC article.

4

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations.

Riniker S, van Gunsteren WF. Riniker S, et al. J Chem Phys. 2011 Feb 28;134(8):084110. doi: 10.1063/1.3553378. J Chem Phys. 2011. PMID: 21361530

5

Definition and testing of the GROMOS force-field versions 54A7 and 54B7.

Schmid N, Eichenberger AP, Choutko A, Riniker S, Winger M, Mark AE, van Gunsteren WF. Schmid N, et al. Among authors: riniker s. Eur Biophys J. 2011 Jul;40(7):843-56. doi: 10.1007/s00249-011-0700-9. Epub 2011 Apr 30. Eur Biophys J. 2011. PMID: 21533652

6

Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.

Dolenc J, Riniker S, Gaspari R, Daura X, van Gunsteren WF. Dolenc J, et al. Among authors: riniker s. J Comput Aided Mol Des. 2011 Aug;25(8):709-16. doi: 10.1007/s10822-011-9453-x. Epub 2011 Jul 7. J Comput Aided Mol Des. 2011. PMID: 21735261

7

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors.

Riniker S, Christ CD, Hansen N, Mark AE, Nair PC, van Gunsteren WF. Riniker S, et al. J Chem Phys. 2011 Jul 14;135(2):024105. doi: 10.1063/1.3604534. J Chem Phys. 2011. PMID: 21766923

8

Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

Riniker S, Christ CD, Hansen HS, Hünenberger PH, Oostenbrink C, Steiner D, van Gunsteren WF. Riniker S, et al. J Phys Chem B. 2011 Nov 24;115(46):13570-7. doi: 10.1021/jp204303a. Epub 2011 Nov 1. J Phys Chem B. 2011. PMID: 22039957

9

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: riniker s. 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

10

Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol.

Allison JR, Riniker S, van Gunsteren WF. Allison JR, et al. Among authors: riniker s. J Chem Phys. 2012 Feb 7;136(5):054505. doi: 10.1063/1.3681140. J Chem Phys. 2012. PMID: 22320749

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