Structural requirements of Na+-dependent antidopaminergic agents: Tropapride, Piquindone, Zetidoline, and Metoclopramide Comparison with Na+-independent ligands. - Sonia Collin; Daniel P. Vercauteren; Didier Vanderveken; Guy Evrard; François Durant (J. Comput. Aided Mol. Des., 1989)

Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations. - Laurence Leherte; Jean-Marie André; Eric G. Derouane; Daniel P. Vercauteren (Comput. Chem., 1991)

Similarity and complementarity of molecular shapes: Applicability of a topological analysis approach. - Laurence Leherte; Thibaud Latour; Daniel P. Vercauteren (J. Comput. Aided Mol. Des., 1996)

Determination of Screening Descriptors for Chemical Reaction Databases. - Laurent Dury; Laurence Leherte; Daniel P. Vercauteren (PKDD, 2000)

Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. - Laurence Leherte; Nathalie Meurice; Daniel P. Vercauteren (J. Chem. Inf. Comput. Sci., 2000)

A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds. - Laurent Dury; Thibaud Latour; Laurence Leherte; Frédéric Barberis; Daniel P. Vercauteren (J. Chem. Inf. Comput. Sci., 2001)

Application of a Kohonen Neural Network to the Analysis of Data Regarding the Alkylation of Toluene with Methanol Catalyzed by ZSM-5Type Zeolites. - Joachim Petit; Jure Zupan; Laurence Leherte; Daniel P. Vercauteren (Comput. Chem., 2002)

Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands. - John Binamé; Nathalie Meurice; Laurence Leherte; Janice I. Glasgow; Suzanne Fortier; Daniel P. Vercauteren (J. Chem. Inf. Model., 2004)

Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. - Laurence Leherte; Nathalie Meurice; Daniel P. Vercauteren (J. Comput. Aided Mol. Des., 2005)

Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods. - Alexander V. Larin; W. J. Mortier; Daniel P. Vercauteren (J. Comput. Chem., 2007)

Collective motions in protein structures: Applications of elastic network models built from electron density distributions. - Laurence Leherte; Daniel P. Vercauteren (Comput. Phys. Commun., 2008)

Electric field convergence versus atomic basis sets in all-siliceous zeolites. - Alexander V. Larin; D. N. Trubnikov; Daniel P. Vercauteren (J. Comput. Chem., 2008)

Collective motions of rigid fragments in protein structures from smoothed electron density distributions. - Laurence Leherte; Daniel P. Vercauteren (J. Comput. Chem., 2008)

Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups? - Julien Burton; Nathalie Meurice; Laurence Leherte; Daniel P. Vercauteren (J. Chem. Inf. Model., 2008)

Ion-exchanged binuclear Ca2OX clusters, X = 1-4, as active sites of selective oxidation over MOR and FAU zeolites. - Alexander V. Larin; G. M. Zhidomirov; D. N. Trubnikov; Daniel P. Vercauteren (J. Comput. Chem., 2010)

Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models. - Laurence Leherte; Daniel P. Vercauteren (J. Comput. Aided Mol. Des., 2011)

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction. - Pierre O. Hubin; Denis Jacquemin; Laurence Leherte; Daniel P. Vercauteren (J. Comput. Chem., 2016)

Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods. - Laurence Leherte; Axel Petit; Denis Jacquemin; Daniel P. Vercauteren; Adèle D. Laurent (J. Comput. Aided Mol. Des., 2018)

Structure-based identification of inhibitors disrupting the CD2-CD58 interactions. - Neha Tripathi; Laurence Leherte; Daniel P. Vercauteren; Adèle D. Laurent (J. Comput. Aided Mol. Des., 2021)