Daniel P. Vercauteren

Publication Activity (10 Years)

Years Active: 1989-2021
Publications (10 Years): 3

Top Topics

Molecular Dynamics

Active Contour Model

Image Intensity

Top Venues

J. Comput. Aided Mol. Des.

J. Comput. Chem.

Publications

Neha Tripathi, Laurence Leherte, Daniel P. Vercauteren, Adèle D. Laurent
Structure-based identification of inhibitors disrupting the CD2-CD58 interactions. J. Comput. Aided Mol. Des. 35 (3) (2021)
Laurence Leherte, Axel Petit, Denis Jacquemin, Daniel P. Vercauteren, Adèle D. Laurent
Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods. J. Comput. Aided Mol. Des. 32 (11) (2018)
Pierre O. Hubin, Denis Jacquemin, Laurence Leherte, Daniel P. Vercauteren
Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction. J. Comput. Chem. 37 (29) (2016)
Laurence Leherte, Daniel P. Vercauteren
Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models. J. Comput. Aided Mol. Des. 25 (10) (2011)
Alexander V. Larin, G. M. Zhidomirov, D. N. Trubnikov, Daniel P. Vercauteren
= 1-4, as active sites of selective oxidation over MOR and FAU zeolites. J. Comput. Chem. 31 (2) (2010)
Julien Burton, Nathalie Meurice, Laurence Leherte, Daniel P. Vercauteren
Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups? J. Chem. Inf. Model. 48 (10) (2008)
Laurence Leherte, Daniel P. Vercauteren
Collective motions in protein structures: Applications of elastic network models built from electron density distributions. Comput. Phys. Commun. 179 (1-3) (2008)
Laurence Leherte, Daniel P. Vercauteren
Collective motions of rigid fragments in protein structures from smoothed electron density distributions. J. Comput. Chem. 29 (9) (2008)
Alexander V. Larin, D. N. Trubnikov, Daniel P. Vercauteren
Electric field convergence versus atomic basis sets in all-siliceous zeolites. J. Comput. Chem. 29 (1) (2008)
Alexander V. Larin, W. J. Mortier, Daniel P. Vercauteren
Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods. J. Comput. Chem. 28 (10) (2007)
Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. J. Comput. Aided Mol. Des. 19 (7) (2005)
John Binamé, Nathalie Meurice, Laurence Leherte, Janice I. Glasgow, Suzanne Fortier, Daniel P. Vercauteren
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands. J. Chem. Inf. Model. 44 (4) (2004)
Joachim Petit, Jure Zupan, Laurence Leherte, Daniel P. Vercauteren
Application of a Kohonen Neural Network to the Analysis of Data Regarding the Alkylation of Toluene with Methanol Catalyzed by ZSM-5Type Zeolites. Comput. Chem. 26 (6) (2002)
Laurent Dury, Thibaud Latour, Laurence Leherte, Frédéric Barberis, Daniel P. Vercauteren
A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds. J. Chem. Inf. Comput. Sci. 41 (6) (2001)
Laurent Dury, Laurence Leherte, Daniel P. Vercauteren
Determination of Screening Descriptors for Chemical Reaction Databases. PKDD (2000)
Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren
Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. J. Chem. Inf. Comput. Sci. 40 (3) (2000)
Laurence Leherte, Thibaud Latour, Daniel P. Vercauteren
Similarity and complementarity of molecular shapes: Applicability of a topological analysis approach. J. Comput. Aided Mol. Des. 10 (1) (1996)
Laurence Leherte, Jean-Marie André, Eric G. Derouane, Daniel P. Vercauteren
Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations. Comput. Chem. 15 (3) (1991)
Sonia Collin, Daniel P. Vercauteren, Didier Vanderveken, Guy Evrard, François Durant
-independent ligands. J. Comput. Aided Mol. Des. 3 (1) (1989)