Xavier Daura

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2022 J jnl
On Quality Thresholds for the Clustering of Molecular Structures.
J. Chem. Inf. Model.
Xavier Daura, Oscar Conchillo-Solé
2021 J jnl
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.
Bioinform.
Valentin Junet, Xavier Daura
2021 J jnl
CuBlock: a cross-platform normalization method for gene-expression microarrays.
Bioinform.
Valentin Junet, Judith Farrés, José M. Mas, Xavier Daura
2015 J jnl
PrionW: a server to identify proteins containing glutamine/asparagine rich prion-like domains and their amyloid cores.
Nucleic Acids Res.
Rafael Zambrano, Oscar Conchillo-Solé, Valentin Iglesias, Ricard Illa, Frederic Rousseau, Joost Schymkowitz, Raimon Sabate, Xavier Daura, Salvador Ventura
2014 J jnl
PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites.
Bioinform.
Alejandro Panjkovich, Xavier Daura
2013 J jnl
Understanding the Molecular Determinants Driving the Immunological Specificity of the Protective Pilus 2a Backbone Protein of Group B
PLoS Comput. Biol.
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
2012 J jnl
Exploiting protein flexibility to predict the location of allosteric sites.
BMC Bioinform.
Alejandro Panjkovich, Xavier Daura
2011 J jnl
Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.
J. Comput. Aided Mol. Des.
Jozica Dolenc, Sereina Riniker, Roberto Gaspari, Xavier Daura, Wilfred F. van Gunsteren
2010 J jnl
Polypeptide folding on a conformational-space network: Dependence of network topology on the structural discretization procedure.
J. Comput. Chem.
Roman Affentranger, Xavier Daura
2007 J jnl
AGGRESCAN: a server for the prediction and evaluation of "hot spots" of aggregation in polypeptides.
BMC Bioinform.
Oscar Conchillo-Solé, Natalia Sanchez de Groot, Francesc X. Avilés, Josep Vendrell, Xavier Daura, Salvador Ventura
2003 J jnl
A novel approach for designing simple point charge models for liquid water with three interaction sites.
J. Comput. Chem.
Alice Glättli, Xavier Daura, Wilfred F. van Gunsteren
2001 J jnl
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase.
J. Comput. Chem.
Lukas D. Schuler, Xavier Daura, Wilfred F. van Gunsteren
2000 J jnl
Factor Xa: Simulation studies with an eye to inhibitor design.
J. Comput. Aided Mol. Des.
Xavier Daura, Eric E. J. Haaksma, Wilfred F. van Gunsteren
1998 J jnl
Parametrization of aliphatic CHn united atoms of GROMOS96 force field.
J. Comput. Chem.
Xavier Daura, Alan E. Mark, Wilfred F. van Gunsteren