Xavier Daura
Xavier Daura
Bestätigte E-Mail-Adresse bei uab.cat
TitelZitiert vonJahr
Peptide folding: when simulation meets experiment
X Daura, K Gademann, B Jaun, D Seebach, WF Van Gunsteren, AE Mark
Angewandte Chemie International Edition 38 (1‐2), 236-240, 1999
12151999
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
LD Schuler, X Daura, WF Van Gunsteren
Journal of Computational Chemistry 22 (11), 1205-1218, 2001
8652001
AGGRESCAN: a server for the prediction and evaluation of" hot spots" of aggregation in polypeptides
O Conchillo-Solé, NS de Groot, FX Avilés, J Vendrell, X Daura, S Ventura
BMC bioinformatics 8 (1), 65, 2007
5922007
Biomolecular modeling: goals, problems, perspectives
WF van Gunsteren, D Bakowies, R Baron, I Chandrasekhar, M Christen, ...
Angewandte Chemie International Edition 45 (25), 4064-4092, 2006
5792006
Parametrization of aliphatic CHn united atoms of GROMOS96 force field
X Daura, AE Mark, WF Van Gunsteren
Journal of computational chemistry 19 (5), 535-547, 1998
4141998
Reversible peptide folding in solution by molecular dynamics simulation
X Daura, B Jaun, D Seebach, WF Van Gunsteren, AE Mark
Journal of molecular biology 280 (5), 925-932, 1998
4041998
Folding–unfolding thermodynamics of a β‐heptapeptide from equilibrium simulations
X Daura, WF van Gunsteren, AE Mark
Proteins: structure, function, and bioinformatics 34 (3), 269-280, 1999
3841999
Encyclopedia of computational chemistry
J Gauss
Wiley, New York 615, 1998
2231998
Τhe β-peptide hairpin in solution: Conformational study of a β-hexapeptide in methanol by NMR spectroscopy and MD simulation
X Daura, K Gademann, H Schäfer, B Jaun, D Seebach, ...
Journal of the American Chemical Society 123 (10), 2393-2404, 2001
2132001
GROMOS Force Field
WF van Gunsteren, X Daura, AE Mark
Encyclopedia of computational chemistry 2, 2002
2012002
Can one derive the conformational preference of a β-peptide from its CD spectrum?
A Glättli, X Daura, D Seebach, WF van Gunsteren
Journal of the American Chemical Society 124 (44), 12972-12978, 2002
1902002
Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L
A Glättli, X Daura, WF van Gunsteren
The Journal of chemical physics 116 (22), 9811-9828, 2002
1712002
The key to solving the protein‐folding problem lies in an accurate description of the denatured state
WF van Gunsteren, R Bürgi, C Peter, X Daura
Angewandte Chemie International Edition 40 (2), 351-355, 2001
1572001
Structure and Conformation of β‐Oligopeptide Derivatives with Simple Proteinogenic Side Chains: Circular Dichroism and Molecular Dynamics Investigations
D Seebach, JV Schreiber, S Abele, X Daura, WF van Gunsteren
Helvetica Chimica Acta 83 (1), 34-57, 2000
1432000
Studying the stability of a helical β‐heptapeptide by molecular dynamics simulations
X Daura, WF van Gunsteren, D Rigo, B Jaun, D Seebach
Chemistry–A European Journal 3 (9), 1410-1417, 1997
1381997
Essential dynamics of reversible peptide folding: memory-free conformational dynamics governed by internal hydrogen bonds
BL de Groot, X Daura, AE Mark, H Grubmüller
Journal of molecular biology 309 (1), 299-313, 2001
1322001
Assessing equilibration and convergence in biomolecular simulations
LJ Smith, X Daura, WF van Gunsteren
Proteins: Structure, Function, and Bioinformatics 48 (3), 487-496, 2002
1192002
Computation of free energy
WF van Gunsteren, X Daura, AE Mark
Helvetica Chimica Acta 85 (10), 3113-3129, 2002
1122002
Configurational entropy elucidates the role of salt‐bridge networks in protein thermostability
JH Missimer, MO Steinmetz, R Baron, FK Winkler, RA Kammerer, X Daura, ...
Protein science 16 (7), 1349-1359, 2007
1042007
Entropy calculations on a reversibly folding peptide: changes in solute free energy cannot explain folding behavior
H Schäfer, X Daura, AE Mark, WF van Gunsteren
Proteins: Structure, Function, and Bioinformatics 43 (1), 45-56, 2001
1032001
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