Arnaud Blondel

Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal “Alchemical” path, and practical solutions

Arnaud Blondel, A. Blondel, 2004, J. Comput. Chem..

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis

Isidro Cortes-Ciriano, Guillaume Bouvier, Michael Nilges, 2015, BMC Bioinformatics.

Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps

Guillaume Bouvier, Michael Nilges, Therese E. Malliavin, 2014, J. Chem. Inf. Model..

An automatic tool to analyze and cluster macromolecular conformations based on self-organizing maps

Guillaume Bouvier, Michael Nilges, Arnaud Blondel, 2015, Bioinform..

New formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities

Arnaud Blondel, Martin Karplus, M. Karplus, 1996, J. Comput. Chem..

mkgridXf: Consistent Identification of Plausible Binding Sites Despite the Elusive Nature of Cavities and Grooves in Protein Dynamics

Michael Nilges, Arnaud Blondel, Nathan Desdouits, 2019, J. Chem. Inf. Model..