Daniel P. Vercauteren

19 papers Journal 18Unranked 1

Year	Rank	Type	Title / Venue / Authors
2021	J	`jnl`	Structure-based identification of inhibitors disrupting the CD2-CD58 interactions. J. Comput. Aided Mol. Des. Neha Tripathi, Laurence Leherte, Daniel P. Vercauteren, Adèle D. Laurent
2018	J	`jnl`	Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods. J. Comput. Aided Mol. Des. Laurence Leherte, Axel Petit, Denis Jacquemin, Daniel P. Vercauteren, Adèle D. Laurent
2016	J	`jnl`	Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction. J. Comput. Chem. Pierre O. Hubin, Denis Jacquemin, Laurence Leherte, Daniel P. Vercauteren
2011	J	`jnl`	Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models. J. Comput. Aided Mol. Des. Laurence Leherte, Daniel P. Vercauteren
2010	J	`jnl`	Ion-exchanged binuclear Ca J. Comput. Chem. Alexander V. Larin, G. M. Zhidomirov, D. N. Trubnikov, Daniel P. Vercauteren
2008	J	`jnl`	Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups? J. Chem. Inf. Model. Julien Burton, Nathalie Meurice, Laurence Leherte, Daniel P. Vercauteren
2008	J	`jnl`	Collective motions in protein structures: Applications of elastic network models built from electron density distributions. Comput. Phys. Commun. Laurence Leherte, Daniel P. Vercauteren
2008	J	`jnl`	Collective motions of rigid fragments in protein structures from smoothed electron density distributions. J. Comput. Chem. Laurence Leherte, Daniel P. Vercauteren
2008	J	`jnl`	Electric field convergence versus atomic basis sets in all-siliceous zeolites. J. Comput. Chem. Alexander V. Larin, D. N. Trubnikov, Daniel P. Vercauteren
2007	J	`jnl`	Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods. J. Comput. Chem. Alexander V. Larin, W. J. Mortier, Daniel P. Vercauteren
2005	J	`jnl`	Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. J. Comput. Aided Mol. Des. Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren
2004	J	`jnl`	Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands. J. Chem. Inf. Model. John Binamé, Nathalie Meurice, Laurence Leherte, Janice I. Glasgow, Suzanne Fortier, Daniel P. Vercauteren
2002	J	`jnl`	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. Joachim Petit, Jure Zupan, Laurence Leherte, Daniel P. Vercauteren
2001	J	`jnl`	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. Laurent Dury, Thibaud Latour, Laurence Leherte, Frédéric Barberis, Daniel P. Vercauteren
2000	J	`jnl`	Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. J. Chem. Inf. Comput. Sci. Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren
2000	—	`conf`	Determination of Screening Descriptors for Chemical Reaction Databases. PKDD Laurent Dury, Laurence Leherte, Daniel P. Vercauteren
1996	J	`jnl`	Similarity and complementarity of molecular shapes: Applicability of a topological analysis approach. J. Comput. Aided Mol. Des. Laurence Leherte, Thibaud Latour, Daniel P. Vercauteren
1991	J	`jnl`	Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations. Comput. Chem. Laurence Leherte, Jean-Marie André, Eric G. Derouane, Daniel P. Vercauteren
1989	J	`jnl`	Structural requirements of Na J. Comput. Aided Mol. Des. Sonia Collin, Daniel P. Vercauteren, Didier Vanderveken, Guy Evrard, François Durant