Parametrization of aliphatic CHn united atoms of GROMOS96 force field. - Xavier Daura; Alan E. Mark; Wilfred F. van Gunsteren (J. Comput. Chem., 1998)

Factor Xa: Simulation studies with an eye to inhibitor design. - Xavier Daura; Eric E. J. Haaksma; Wilfred F. van Gunsteren (J. Comput. Aided Mol. Des., 2000)

An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. - Lukas D. Schuler; Xavier Daura; Wilfred F. van Gunsteren (J. Comput. Chem., 2001)

A novel approach for designing simple point charge models for liquid water with three interaction sites. - Alice Glättli; Xavier Daura; Wilfred F. van Gunsteren (J. Comput. Chem., 2003)

AGGRESCAN: a server for the prediction and evaluation of "hot spots" of aggregation in polypeptides. - Oscar Conchillo-Solé; Natalia Sanchez de Groot; Francesc X. Avilés; Josep Vendrell; Xavier Daura; Salvador Ventura (BMC Bioinform., 2007)

Polypeptide folding on a conformational-space network: Dependence of network topology on the structural discretization procedure. - Roman Affentranger; Xavier Daura (J. Comput. Chem., 2010)

Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities. - Jozica Dolenc; Sereina Riniker; Roberto Gaspari; Xavier Daura; Wilfred F. van Gunsteren (J. Comput. Aided Mol. Des., 2011)

Exploiting protein flexibility to predict the location of allosteric sites. - Alejandro Panjkovich; Xavier Daura (BMC Bioinform., 2012)

Understanding the Molecular Determinants Driving the Immunological Specificity of the Protective Pilus 2a Backbone Protein of Group B Streptococcus. - Annalisa Nuccitelli; C. Daniela Rinaudo; Barbara Brogioni; Roberta Cozzi; Mario Ferrer-Navarro; Daniel Yero; John L. Telford; Guido Grandi; Xavier Daura; Martin Zacharias; Domenico Maione (PLoS Comput. Biol., 2013)

PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites. - Alejandro Panjkovich; Xavier Daura (Bioinform., 2014)

PrionW: a server to identify proteins containing glutamine/asparagine rich prion-like domains and their amyloid cores. - Rafael Zambrano; Oscar Conchillo-Solé; Valentin Iglesias; Ricard Illa; Frederic Rousseau 001; Joost Schymkowitz; Raimon Sabate; Xavier Daura; Salvador Ventura (Nucleic Acids Res., 2015)

CNN-PepPred: an open-source tool to create convolutional NN models for the discovery of patterns in peptide sets - application to peptide-MHC class II binding prediction. - Valentin Junet; Xavier Daura (Bioinform., 2021)

CuBlock: a cross-platform normalization method for gene-expression microarrays. - Valentin Junet; Judith Farrés; José M. Mas; Xavier Daura (Bioinform., 2021)

On Quality Thresholds for the Clustering of Molecular Structures. - Xavier Daura; Oscar Conchillo-Solé (J. Chem. Inf. Model., 2022)