Hansen N - 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. 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

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. Among authors: hansen n. J Chem Phys. 2011 Jul 14;135(2):024105. doi: 10.1063/1.3604534. J Chem Phys. 2011. PMID: 21766923

3

Current computer modeling cannot explain why two highly similar sequences fold into different structures.

Allison JR, Bergeler M, Hansen N, van Gunsteren WF. Allison JR, et al. Among authors: hansen n. Biochemistry. 2011 Dec 20;50(50):10965-73. doi: 10.1021/bi2015663. Epub 2011 Nov 23. Biochemistry. 2011. PMID: 22082195

4

Relative free enthalpies for point mutations in two proteins with highly similar sequences but different folds.

Hansen N, Allison JR, Hodel FH, van Gunsteren WF. Hansen N, et al. Biochemistry. 2013 Jul 23;52(29):4962-70. doi: 10.1021/bi400272q. Epub 2013 Jul 11. Biochemistry. 2013. PMID: 23802564

5

The key to predicting the stability of protein mutants lies in an accurate description and proper configurational sampling of the folded and denatured states.

Eichenberger AP, van Gunsteren WF, Riniker S, von Ziegler L, Hansen N. Eichenberger AP, et al. Among authors: hansen n. Biochim Biophys Acta. 2015 May;1850(5):983-995. doi: 10.1016/j.bbagen.2014.09.014. Epub 2014 Sep 18. Biochim Biophys Acta. 2015. PMID: 25239199

6

Time-averaged order parameter restraints in molecular dynamics simulations.

Hansen N, Heller F, Schmid N, van Gunsteren WF. Hansen N, et al. J Biomol NMR. 2014 Nov;60(2-3):169-87. doi: 10.1007/s10858-014-9866-7. Epub 2014 Oct 14. J Biomol NMR. 2014. PMID: 25312596

7

Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations.

Smith LJ, van Gunsteren WF, Hansen N. Smith LJ, et al. Among authors: hansen n. Eur Biophys J. 2015 May;44(4):235-47. doi: 10.1007/s00249-015-1018-9. Epub 2015 Mar 28. Eur Biophys J. 2015. PMID: 25820531

8

Practical Aspects of Free-Energy Calculations: A Review.

Hansen N, van Gunsteren WF. Hansen N, et al. J Chem Theory Comput. 2014 Jul 8;10(7):2632-47. doi: 10.1021/ct500161f. Epub 2014 Jun 6. J Chem Theory Comput. 2014. PMID: 26586503

9

Efficient Combination of Environment Change and Alchemical Perturbation within the Enveloping Distribution Sampling (EDS) Scheme: Twin-System EDS and Application to the Determination of Octanol-Water Partition Coefficients.

Hansen N, Hünenberger PH, van Gunsteren WF. Hansen N, et al. J Chem Theory Comput. 2013 Mar 12;9(3):1334-46. doi: 10.1021/ct300933y. Epub 2013 Feb 21. J Chem Theory Comput. 2013. PMID: 26587596

10

On the use of time-averaging restraints when deriving biomolecular structure from ³J -coupling values obtained from NMR experiments.

Smith LJ, van Gunsteren WF, Hansen N. Smith LJ, et al. Among authors: hansen n. J Biomol NMR. 2016 Sep;66(1):69-83. doi: 10.1007/s10858-016-0058-5. Epub 2016 Sep 15. J Biomol NMR. 2016. PMID: 27627888

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