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)

Segmentation and Interpretation of 3D Protein Images. - Laurence Leherte; Kim Baxter; Janice I. Glasgow; Suzanne Fortier (ISMB, 1994)

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems. - Laurence Leherte; Frank H. Allen (J. Comput. Aided Mol. Des., 1994)

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)

Protein Model Representation and Construction. - M. Sullivan; Janice I. Glasgow; Evan W. Steeg; Laurence Leherte; Suzanne Fortier (ISMB, 1997)

Analysis of Three-Dimensional Protein Images. - Laurence Leherte; Janice I. Glasgow; Kim Baxter; Evan W. Steeg; Suzanne Fortier (J. Artif. Intell. Res., 1997)

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)

Similarity measures based on Gaussian-type promolecular electron density models: Alignment of small rigid molecules. - Laurence Leherte (J. Comput. Chem., 2006)

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

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)