Xavier Daura

发表

PrionW: a server to identify proteins containing glutamine/asparagine rich prion-like domains and their amyloid cores

Joost Schymkowitz, Frederic Rousseau, Rafael Zambrano, 2015, Nucleic Acids Res..

CuBlock: a cross-platform normalization method for gene-expression microarrays

José M. Mas, Xavier Daura, Valentin Junet, 2020, bioRxiv.

Road infrastructure taxonomy for connected and automated driving

Angelos Amditis, Panagiotis Lytrivis, Xavier Daura, 2019 .

Irreproducibility in Research. What can we do about it

Xavier Daura, Jesús Salgado Benito, Jorge Alegre-Cebollada, 2016 .

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren, 2001 .

PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites

Alejandro Panjkovich, Xavier Daura, X. Daura, 2014, Bioinform..

Factor Xa: Simulation studies with an eye to inhibitor design

Wilfred F. van Gunsteren, Xavier Daura, Eric E. J. Haaksma, 2000, J. Comput. Aided Mol. Des..

Exploiting protein flexibility to predict the location of allosteric sites

Alejandro Panjkovich, Xavier Daura, X. Daura, 2012, BMC Bioinformatics.

Validation of Molecular Simulation: An Overview of Issues.

Chris Oostenbrink, Xavier Daura, Sereina Riniker, 2018, Angewandte Chemie.

Advances in the Computational Identification of Allosteric Sites and Pathways in Proteins.

Xavier Daura, X. Daura, 2019, Advances in experimental medicine and biology.

Free energy calculations offer insights into the influence of receptor flexibility on ligand–receptor binding affinities

Wilfred F. van Gunsteren, Xavier Daura, Sereina Riniker, 2011, J. Comput. Aided Mol. Des..

A novel approach for designing simple point charge models for liquid water with three interaction sites

Wilfred F. van Gunsteren, Xavier Daura, Alice Glättli, 2003, J. Comput. Chem..

Polypeptide folding on a conformational‐space network: Dependence of network topology on the structural discretization procedure

Xavier Daura, Roman Affentranger, X. Daura, 2010, J. Comput. Chem..

Parametrization of aliphatic CHn united atoms of GROMOS96 force field

Wilfred F. van Gunsteren, Xavier Daura, Alan E. Mark, 1998, J. Comput. Chem..

An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase

Wilfred F. van Gunsteren, Xavier Daura, Lukas D. Schuler, 2001, J. Comput. Chem..

Understanding the Molecular Determinants Driving the Immunological Specificity of the Protective Pilus 2a Backbone Protein of Group B Streptococcus

Xavier Daura, Martin Zacharias, Domenico Maione, 2013, PLoS Comput. Biol..

AGGRESCAN: a server for the prediction and evaluation of "hot spots" of aggregation in polypeptides

Francesc X. Avilés, Oscar Conchillo-Solé, Xavier Daura, 2007, BMC Bioinform..

CuBlock: a cross-platform normalization method for gene-expression microarrays

José M. Mas, Xavier Daura, Valentin Junet, 2021, Bioinform..

Molecular dynamics simulations of a reversibly folding beta-heptapeptide in methanol: influence of the treatment of long-range electrostatic interactions.

Xavier Daura, Mika A. Kastenholz, Vincent Kräutler, 2009, The journal of physical chemistry. B.

Exploiting Antigenic Diversity for Vaccine Design

Xavier Daura, Guido Scarabelli, Martin Zacharias, 2010, The Journal of Biological Chemistry.

Thyroglobulin Peptides Associate In Vivo to HLA-DR in Autoimmune Thyroid Glands1

Clemencia Pinilla, Xavier Daura, Montserrat Carrascal, 2008, The Journal of Immunology.

Comparing geometric and kinetic cluster algorithms for molecular simulation data.

Wilfred F van Gunsteren, Xavier Daura, Bettina Keller, 2010, The Journal of chemical physics.

Free energies of transfer of Trp analogs from chloroform to water: Comparison of theory and experiment and the importance of adequate treatment of electrostatic and internal interactions

Francesc X. Avilés, Enrique Querol, Xavier Daura, 1996 .

From crystal structure to in silico epitope discovery in the Burkholderia pseudomallei flagellar hook‐associated protein FlgK

Oscar Conchillo-Solé, Xavier Daura, Giorgio Colombo, 2015, The FEBS journal.

Molecular Dynamics Simulation of Biomolecular Systems

Chris Oostenbrink, Xavier Daura, Christine Peter, 2001, CHIMIA.

A structure-based strategy for epitope discovery in Burkholderia pseudomallei OppA antigen.

Alessandro Gori, Oscar Conchillo-Solé, Xavier Daura, 2013, Structure.

GROMOS Force Field

Wilfred F. van Gunsteren, Xavier Daura, Alan E. Mark, 2002 .

A Functional Screen for the Type III (Hrp) Secretome of the Plant Pathogen Pseudomonas syringae

Xavier Daura, Christine Peter, Roland Bürgi, 2002 .

Exploiting the Burkholderia pseudomallei acute phase antigen BPSL2765 for structure-based epitope discovery/design in structural vaccinology.

Alessandro Gori, Oscar Conchillo-Solé, Xavier Daura, 2013, Chemistry & biology.

A generalized Langevin dynamics approach to model solvent dynamics effects on proteins via a solvent-accessible surface. The carboxypeptidase A inhibitor protein as a model

Baldomero Oliva, Francesc X. Avilés, Enrique Querol, 2000 .

β‐Hairpin folding and stability: molecular dynamics simulations of designed peptides in aqueous solution

Xavier Daura, X. Daura, W. V. van Gunsteren, 2004, Journal of peptide science : an official publication of the European Peptide Society.

Biomolecular modeling: Goals, problems, perspectives.

Wilfred F van Gunsteren, Chris Oostenbrink, Xavier Daura, 2006, Angewandte Chemie.

Molecular dynamics simulations of peptides containing an unnatural amino acid: Dimerization, folding, and protein binding

Wilfred F van Gunsteren, Xavier Daura, Haibo Yu, 2003, Proteins.

Conformational and functional variants of CD44-targeted protein nanoparticles bio-produced in bacteria

Esther Vázquez, Antonio Villaverde, Oscar Conchillo-Solé, 2016, Biofabrication.

Molecular‐Dynamics Simulations of C‐ and N‐Terminal Peptide Derivatives of GCN4‐p1 in Aqueous Solution

Xavier Daura, Wolfgang Jahnke, W. Jahnke, 2005, Chemistry & biodiversity.

Structure-based design of a B cell antigen from B. pseudomallei.

Alessandro Gori, Oscar Conchillo-Solé, Xavier Daura, 2015, ACS chemical biology.

Computation of free energy

Wilfred F. van Gunsteren, Xavier Daura, Alan E. Mark, 2002 .

Oligonucleotide Analogues with a Nucleobase‐Including Backbone, Part 7, Molecular Dynamics Simulation of a DNA Duplex Containing a 2′‐Deoxyadenosine 8‐(Hydroxymethyl)‐Derived Nucleotide

Xavier Daura, Wilfred F. van Gunsteren, Werngard Czechtizky, 2001 .

β-Peptides with Different Secondary-Structure Preferences: How Different Are Their Conformational Spaces?

Xavier Daura, Riccardo Baron, Wilfred F. van Gunsteren, 2002 .

Estimating the temperature dependence of peptide folding entropies and free enthalpies from total energies in molecular dynamics simulations.

Wilfred F van Gunsteren, Xavier Daura, X. Daura, 2008, Chemistry.

The role of hydration in protein stability: comparison of the cold and heat unfolded states of Yfh1.

Dmitri I Svergun, Xavier Daura, Annalisa Pastore, 2012, Journal of molecular biology.

Peptides of Aminoxy Acids: A Molecular Dynamics Simulation Study of Conformational Equilibria under Various Conditions

Xavier Daura, Christine Peter, Wilfred F. van Gunsteren, 2000 .

Circular dichroism spectra of β-peptides: sensitivity to molecular structure and effects of motional averaging

Xavier Daura, Dirk Bakowies, Peter Krüger, 2003, European Biophysics Journal.

Can One Derive the Conformational Preference of a β-Peptide from Its CD Spectrum?

Xavier Daura, Wilfred F. van Gunsteren, Alice Glättli, 2002 .