Daura X - Search Results

1

Enhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling.

Hansen HS, Daura X, Hünenberger PH. Hansen HS, et al. Among authors: daura x. J Chem Theory Comput. 2010 Sep 14;6(9):2598-621. doi: 10.1021/ct1003059. J Chem Theory Comput. 2010. PMID: 26616064

2

Biomolecular modeling: Goals, problems, perspectives.

van Gunsteren WF, Bakowies D, Baron R, Chandrasekhar I, Christen M, Daura X, Gee P, Geerke DP, Glättli A, Hünenberger PH, Kastenholz MA, Oostenbrink C, Schenk M, Trzesniak D, van der Vegt NF, Yu HB. van Gunsteren WF, et al. Among authors: daura x. Angew Chem Int Ed Engl. 2006 Jun 19;45(25):4064-92. doi: 10.1002/anie.200502655. Angew Chem Int Ed Engl. 2006. PMID: 16761306 Review.

3

Molecular dynamics simulations of a reversibly folding beta-heptapeptide in methanol: influence of the treatment of long-range electrostatic interactions.

Reif MM, Kräutler V, Kastenholz MA, Daura X, Hünenberger PH. Reif MM, et al. Among authors: daura x. J Phys Chem B. 2009 Mar 12;113(10):3112-28. doi: 10.1021/jp807421a. J Phys Chem B. 2009. PMID: 19228001

4

A Molecular Dynamics Simulation of the Binding Modes of d-Glutamate and d-Glutamine to Glutamate Racemase.

Puig E, Garcia-Viloca M, González-Lafont À, López I, Daura X, Lluch JM. Puig E, et al. Among authors: daura x. J Chem Theory Comput. 2005 Jul;1(4):737-49. doi: 10.1021/ct049881g. J Chem Theory Comput. 2005. PMID: 26641695

5

On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues.

van Gunsteren WF, Daura X, Fuchs PFJ, Hansen N, Horta BAC, Hünenberger PH, Mark AE, Pechlaner M, Riniker S, Oostenbrink C. van Gunsteren WF, et al. Among authors: daura x. Chemphyschem. 2021 Feb 3;22(3):264-282. doi: 10.1002/cphc.202000968. Epub 2020 Dec 30. Chemphyschem. 2021. PMID: 33377305 Review.

6

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

7

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

8

Estimating the temperature dependence of peptide folding entropies and free enthalpies from total energies in molecular dynamics simulations.

Boned R, van Gunsteren WF, Daura X. Boned R, et al. Among authors: daura x. Chemistry. 2008;14(16):5039-46. doi: 10.1002/chem.200701380. Chemistry. 2008. PMID: 18399522

9

Polypeptide folding on a conformational-space network: dependence of network topology on the structural discretization procedure.

Affentranger R, Daura X. Affentranger R, et al. Among authors: daura x. J Comput Chem. 2010 Jul 15;31(9):1889-903. doi: 10.1002/jcc.21476. J Comput Chem. 2010. PMID: 20082384

10

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

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