Daura X - Search Results

1

Reversible peptide folding in solution by molecular dynamics simulation.

Daura X, Jaun B, Seebach D, van Gunsteren WF, Mark AE. Daura X, et al. J Mol Biol. 1998 Jul 31;280(5):925-32. doi: 10.1006/jmbi.1998.1885. J Mol Biol. 1998. PMID: 9671560

2

Molecular dynamics simulations of peptides containing an unnatural amino acid: dimerization, folding, and protein binding.

Yu H, Daura X, van Gunsteren WF. Yu H, et al. Among authors: daura x. Proteins. 2004 Jan 1;54(1):116-27. doi: 10.1002/prot.10502. Proteins. 2004. PMID: 14705028

3

On the influence of charged side chains on the folding-unfolding equilibrium of beta-peptides: a molecular dynamics simulation study.

Glättli A, Daura X, Bindschädler P, Jaun B, Mahajan YR, Mathad RI, Rueping M, Seebach D, van Gunsteren WF. Glättli A, et al. Among authors: daura x. Chemistry. 2005 Dec 9;11(24):7276-93. doi: 10.1002/chem.200401129. Chemistry. 2005. PMID: 16247825

4

Comparing geometric and kinetic cluster algorithms for molecular simulation data.

Keller B, Daura X, van Gunsteren WF. Keller B, et al. Among authors: daura x. J Chem Phys. 2010 Feb 21;132(7):074110. doi: 10.1063/1.3301140. J Chem Phys. 2010. PMID: 20170218

5

Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulations.

Daura X, van Gunsteren WF, Mark AE. Daura X, et al. Proteins. 1999 Feb 15;34(3):269-80. doi: 10.1002/(sici)1097-0134(19990215)34:3<269::aid-prot1>3.0.co;2-3. Proteins. 1999. PMID: 10024015

6

The effect of motional averaging on the calculation of NMR-derived structural properties.

Daura X, Antes I, van Gunsteren WF, Thiel W, Mark AE. Daura X, et al. Proteins. 1999 Sep 1;36(4):542-55. Proteins. 1999. PMID: 10450095 Free article.

7

Factor Xa: simulation studies with an eye to inhibitor design.

Daura X, Haaksma E, van Gunsteren WF. Daura X, et al. J Comput Aided Mol Des. 2000 Aug;14(6):507-29. doi: 10.1023/a:1008120005475. J Comput Aided Mol Des. 2000. PMID: 10921769

8

Folding study of an Aib-rich peptide in DMSO by molecular dynamics simulations.

Bürgi R, Daura X, Mark A, Bellanda M, Mammi S, Peggion E, van Gunsteren W. Bürgi R, et al. Among authors: daura x. J Pept Res. 2001 Feb;57(2):107-18. doi: 10.1034/j.1399-3011.2001.00793.x. J Pept Res. 2001. PMID: 11168894

9

Entropy calculations on a reversibly folding peptide: changes in solute free energy cannot explain folding behavior.

Schäfer H, Daura X, Mark AE, van Gunsteren WF. Schäfer H, et al. Among authors: daura x. Proteins. 2001 Apr 1;43(1):45-56. doi: 10.1002/1097-0134(20010401)43:1<45::aid-prot1016>3.0.co;2-n. Proteins. 2001. PMID: 11170213

10

The beta-peptide hairpin in solution: conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulation.

Daura X, Gademann K, Schäfer H, Jaun B, Seebach D, van Gunsteren WF. Daura X, et al. J Am Chem Soc. 2001 Mar 14;123(10):2393-404. doi: 10.1021/ja003689g. J Am Chem Soc. 2001. PMID: 11456889

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