Xavier Daura
Xavier Daura
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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
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
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, 1-17, 2007
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
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
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
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
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
GROMOS Force Field
WF van Gunsteren, X Daura, AE Mark
Encyclopedia of computational chemistry 2, 2002
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
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
Encyclopedia of computational chemistry
P von Ragué Schleyer, NL Allinger, T Clark, J Gasteiger, P Kollman, ...
J. Wiley & Sons, 1998
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
Assessing equilibration and convergence in biomolecular simulations
LJ Smith, X Daura, WF van Gunsteren
Proteins: Structure, Function, and Bioinformatics 48 (3), 487-496, 2002
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
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
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
Comparing geometric and kinetic cluster algorithms for molecular simulation data
B Keller, X Daura, WF Van Gunsteren
The Journal of chemical physics 132 (7), 2010
Computation of free energy
WF Van Gunsteren, X Daura, AE Mark
Helvetica Chimica Acta 85 (10), 3113-3129, 2002
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
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