Research output per year
Research output per year
- 27 results
Search results
-
2014
Comparison of Reduced Point Charge Models of Proteins: Molecular Dynamics Simulations of Ubiquitin
Leherte, L. & Vercauteren, D. P., 2014, In: SCIENCE CHINA Chemistry. 57, 10, p. 1340-1354 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile160 Downloads (Pure) -
Evaluation of Reduced Point Charge Models of Proteins through Molecular Dynamics Simulations: Application to the Vps27 UIM-1 – Ubiquitin Complex
Leherte, L. & Vercauteren, D., 2014, In: Journal of Molecular Graphics and Modelling. 47, p. 44-61 17 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile134 Downloads (Pure) -
2012
Smoothed Gaussian Molecular Fields: An Evaluation of Molecular Alignment Problems
Leherte, L. & Vercauteren, D., 1 Jan 2012, In: Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 131, 8, p. 1259/1-16 16 p.Research output: Contribution to journal › Article › peer-review
-
2008
Can Descriptors of the Electron Density Distribution Help to Distinguish Functional Groups?
Burton, J., Meurice, N., Leherte, L. & Vercauteren, D., 1 Oct 2008, In: Journal of chemical information and modeling. 48, 10, p. 1974-1983 10 p.Research output: Contribution to journal › Article › peer-review
-
Collective Motions in Protein Structures: Applications of Elastic Network Models Built from Electron Density Distributions
Leherte, L. & Vercauteren, D., 1 Jul 2008, In: Computer physics communications. 179, p. 171-180 10 p.Research output: Contribution to journal › Article › peer-review
-
Collective Motions of Rigid Fragments in Protein Structures from Smoothed Electron Density Distributions
Leherte, L. & Vercauteren, D., 15 Jul 2008, In: Journal of Computational Chemistry. 29, 9, p. 1472-1489 18 p.Research output: Contribution to journal › Article › peer-review
-
2007
In Silico Molecular Similarity and Complementarity Based on the Electron Density
Becue, A., Burton, J., Dury, L., Hansenne, C., Larin, A., Latour, T., Leherte, L., Meurice, N., Petit, J. & Vercauteren, D., 2007, In: Chimie nouvelle. 94, p. 14-21 8 p.Research output: Contribution to journal › Article › peer-review
-
2006
Similarity measures based on gaussian-type promolecular electron density models: Alignment of small rigid molecules
Leherte, L., 30 Nov 2006, In: Journal of Computational Chemistry. 27, 15, p. 1800-1816 17 p.Research output: Contribution to journal › Article › peer-review
-
2005
Evaluating Molecular Similarity using Reduced Representations of the Electron Density
Meurice, N., Maggiora, G. M. & Vercauteren, D. P., 1 Jun 2005, In: Journal of Molecular Modeling. 11, p. 237-247 11 p.Research output: Contribution to journal › Article › peer-review
-
Influence of Conformation on the Representation of Small Flexible Molecules at Low Resolution: Alignment of Endothiapepsin Ligands
Leherte, L., Meurice, N. & Vercauteren, D., 1 Jul 2005, In: Journal of computer-aided molecular design. 19, 7, p. 525-549 25 p.Research output: Contribution to journal › Article › peer-review
-
2004
Evaluation of the Protein Solvent-Accessible Surface Using Reduced Representations in terms of Critical Points of the Electron Density
Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 15 Jul 2004, In: Journal of Computational Chemistry. 25, 9, p. 1117-1126 10 p.Research output: Contribution to journal › Article › peer-review
-
Hierarchical analysis of promolecular full electron-density distributions: Description of protein structure fragments
Leherte, L., 1 Jul 2004, In: Acta crystallographica. Section D: Biological crystallography. 60, 7, p. 1254-1265 12 p.Research output: Contribution to journal › Article › peer-review
-
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands
Biname, J., Meurice, N., Leherte, L., Glasgow, J., Fortier, S. & Vercauteren, D., 1 Jul 2004, In: Journal of Chemical Information and Computer Sciences. 44, 4, p. 1394-1401 8 p.Research output: Contribution to journal › Article › peer-review
-
2003
Description of Protein-DNA Complexes in Terms of Electron-Density Topological Features
Becue, A., Meurice, N., Leherte, L. & Vercauteren, D. P., 1 Dec 2003, In: Acta crystallographica. Section D: Biological crystallography. 59, 12, p. 2150-2162 13 p.Research output: Contribution to journal › Article › peer-review
-
Structural Identification of Local Maxima in Low-Resolution Promolecular Electron Density Distributions
Leherte, L., Dury, L. & Vercauteren, D. P., 20 Nov 2003, In: Journal of physical chemistry A. 107, 46, p. 9875-9886 12 p.Research output: Contribution to journal › Article › peer-review
-
2001
Application of multiresolution analyses to electron density maps of small molecules: Critical point representations for molecular superposition
Leherte, L., 1 Jan 2001, In: Journal of Mathematical Chemistry. 29, 1, p. 47-83 37 p.Research output: Contribution to journal › Article › peer-review
-
2000
Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands
Leherte, L., Meurice, N. & Vercauteren, D. P., 1 Jan 2000, In: Journal of Chemical Information and Computer Sciences. 40, p. 816-832 17 p.Research output: Contribution to journal › Article › peer-review
-
1999
Multiresolution analysis of electron density maps
Leherte, L., 1 Sept 1999, In: Computer physics communications. 121, p. 688 1 p.Research output: Contribution to journal › Article › peer-review
-
1998
Comparison of benzodiazepine-like compounds using topological analysis and genetic algorithms.
Meurice, N., Leherte, L. & Vercauteren, D. P., 1 Jan 1998, In: SAR and QSAR in environmental research. 8, 3-4, p. 195-232 38 p.Research output: Contribution to journal › Article › peer-review
-
Développement d'algorithmes génétiques originaux appliqués à la comparaison moléculaire et à l'élucidation de pharmacophore
Meurice, N., Leherte, L. & Vercauteren, D. P., 1 Jan 1998, In: Journal de Pharmacie de Belgique. 53, 2, p. 100-101 2 p.Research output: Contribution to journal › Article › peer-review
-
1997
Critical-point analysis in protein electron-density map interpretation
Fortier, S., Chiverton, A., Glasgow, J. & Leherte, L., 1 Jan 1997, In: Acta crystallographica. Section A, Foundations of crystallography. A52, p. C554Research output: Contribution to journal › Article
-
Critical-point analysis in protein electron-density map interpretation
Fortier, S., Chiverton, A., Glasgow, J. & Leherte, L., 1 Jan 1997, In: Methods in Enzymology. 277, p. 131-157 27 p.Research output: Contribution to journal › Article › peer-review
-
Critical Point Analysis of Calculated Electron Density Maps at Medium Resolution: Application to Shape Analysis of Zeolite-Like Systems
Leherte, L. & Vercauteren, D., 1997, In: Journal of Molecular Modeling. 3, p. 156-171 16 p.Research output: Contribution to journal › Article › peer-review
-
1996
Similarity and complementarity of molecular shapes: Applicability of a topological analysis approach
Leherte, L., Latour, T. & Vercauteren, D., 1 Jan 1996, In: Journal of computer-aided molecular design. 10, p. 55-66 12 p.Research output: Contribution to journal › Article › peer-review
-
1995
Topological Analysis of Electron Density Functions: Applications to Similarity Evaluations
Leherte, L. & Vercauteren, D., 1995, In: Chemical Design Automation News. 10, p. 33-34 2 p.Research output: Contribution to journal › Article
-
Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation
Leherte, L., Latour, T. & Vercauteren, D., 1 Sept 1995, In: Supramolecular Science. 2, p. 209-217 9 p.Research output: Contribution to journal › Article › peer-review
-
1994
Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems
Leherte, L. & Allen, F. H., 1 Jun 1994, In: Journal of computer-aided molecular design. 8, 3, p. 257-272 16 p.Research output: Contribution to journal › Article › peer-review