| 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 | 2418 | 1999 |
| 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 | 1222 | 2007 |
| 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 | 1179 | 2001 |
| 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 | 792 | 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 | 562 | 1998 |
| Encyclopedia of computational chemistry P von Ragué Schleyer, NL Allinger, T Clark, J Gasteiger, P Kollman, ... J. Wiley & Sons, 1998 | 557* | 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 | 478 | 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 | 460 | 1998 |
| 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 | 262 | 2002 |
| 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 | 257 | 2001 |
| GROMOS Force Field WF van Gunsteren, X Daura, AE Mark Encyclopedia of computational chemistry 2, 2002 | 252 | 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 | 216 | 2002 |
| Assessing equilibration and convergence in biomolecular simulations LJ Smith, X Daura, WF van Gunsteren Proteins: Structure, Function, and Bioinformatics 48 (3), 487-496, 2002 | 188 | 2002 |
| 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 | 170 | 2001 |
| Validation of molecular simulation: an overview of issues WF van Gunsteren, X Daura, N Hansen, AE Mark, C Oostenbrink, ... Angewandte Chemie International Edition 57 (4), 884-902, 2018 | 168 | 2018 |
| 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 | 166 | 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 | 165 | 2001 |
| 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 | 160 | 2010 |
| 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 | 159 | 1997 |
| Computation of free energy WF Van Gunsteren, X Daura, AE Mark Helvetica Chimica Acta 85 (10), 3113-3129, 2002 | 154 | 2002 |
