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Research Output 1987 2019

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2018

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

Leherte, L., 2018, Innovations in Computational Chemistry: Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Carbó-Dorca, R. & Chakraborty, T. (eds.). p. 197-248 51 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Multiresolution analysis
Molecules
Crystallography
Ubiquitin
Charge density

Understanding structure and dynamics of small peptides and proteins through the lens of network science

Fossepre, M., Leherte, L., Laaksonen, A. & Vercauteren, D., 2018, Methods and Principles in Medicinal Chemistry series : Biomolecular Simulations in Structure-based Drug Discovery. Gervasio, F. L., Spiwok, V., Mannhold, R., Buschmann, H. & Holenz, J. (eds.). Wiley-VCH

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Lenses
Peptides
Proteins
Opioid Receptors
Biological systems
2010

Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials

Leherte, L. & Vercauteren, D., 2010, Handbook of Computational Chemistry Research. Collett, C. T. & Robson, C. D. (eds.). Hauppauge (NY): Nova Science Publishers, Inc., p. 153-191 39 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2008

Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm

Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 2008, Models, Mysteries, and Magic of Molecules. Boeyens, J. C. A. & Ogilvie, J. F. (eds.). Guildford: Springer, p. 301-323 23 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2007

Topological Analysis of Proteins as Derived from Medium and High Resolution Electron Density: Applications to Electrostatic Properties

Leherte, L., Guillot, B., Vercauteren, D., Pichon-Pesme, V., Jelsch, C., Lagoutte, A. & Lecomte, C., 2007, The Quantum Theory of Atoms in Molecules - From Solid State to DNA and Drug Design. Matta, C. F. & Boyd, R. J. (eds.). Weinheim, Germany: Wiley-VCH, p. 285-316 32 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2005

Interpretation Techniques for Promolecular Electron Density Distribution Functions

Leherte, L. & Vercauteren, D., 2005, Abstracts of Papers of the American Chemical Society . Vol. 230. p. COMP-273

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2002

Multiresolution Analysis of Topological Representations of Structural and Physico-Chemical Properties of Pharmacological Molecules

Biname, J., Leherte, L. & Vercauteren, D., 2002, Abstracts of Papers of the American Chemical Society. Vol. 223. p. CINF-005

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Theoretical Studies of External Donors' Properties Used in Propylene Polymerisation

Hansenne, C., Pattou, D., Standaert, D., Debras, G., Leherte, L. & Vercauteren, D., 2002, Abstracts of Papers of the American Chemical Society . Vol. 223. p. POLY-325

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2001

Theoretical Analysis of Hydrolysis of Sulfur Fluorides SFn (n = 3 - 6) in the Gas Phase

Larin, A., Meurice, N., Leherte, L., Rajzmann, M., Vercauteren, D. & Trubnikov, D., 2001, Gaseous Dielectrics IX. Christophorou, L. G. & Olthoff, J. K. (eds.). p. 425-430 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

2000

Determination of Screening Descriptors for Chemical Reaction Databases

Dury, L., Leherte, L. & Vercauteren, D., 2000, Principles of Data Mining and Knowledge Discovery: 4th European Conference, PKDD 2000. Zighed, D. A., Komorowski, J. & Zytkow, J. (eds.). Vol. 1910. p. 388-394 7 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1997

Development of a Genetic Algorithm Method Especially Designed for the Comparison of Molecular Models: Application to the Elucidation of the Benzodiazepine Receptor Pharmacophore

Meurice, N., Leherte, L., Vercauteren, D., Bourguignon, J-J. & Wermuth, C-G., 1997, Computer-Assisted Lead Finding and Optimization. Eds., H., de, V., Waterbeemd, B. & Testa, G. (eds.). Bâle: Verlag Helvetica Chimica Acta, p. 497-509 13 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Elaboration of an Original Genetic Algorithm Approach Dedicated to the Study of Molecular Similarity

Meurice, N., Leherte, L. & Vercauteren, D., 1997, Abstracts of Papers of the American Chemical Society. Vol. 213. p. COMP-393

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1996

Development of a Genetic Algorithm Method Applied to the Study of the Similarity between Ligands for the Benzodiazepine Receptors

Meurice, N., Leherte, L. & Vercauteren, D., 1996, Abstracts of Papers of the American Chemical Society. Vol. 212. p. COMP-210

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis Approach for the Comparison of Structurally Different Molecules - Applications to Benzodiazepine-Related Compounds

Leherte, L., Meurice, N. & Vercauteren, D., 1996, Abstracts of Papers of the American Chemical Society. Vol. 212. p. COMP-185

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1995

Knowledge Representation Tools for Molecular Scene Analysis

Glasgow, J., Fortier, S., Conklin, D., Allen, F. & Leherte, L., 1995, Computer Tools for Molecular Modeling in the Biotechnology : Proceedings of the 28th Annual Hawaii International Conference . Hunter, L. & Shriver, B. D. (eds.). Vol. V. p. 217-226 10 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems

Leherte, L., Allen, F. & Vercauteren, D., 1995, E.C.C.C.1 Computational Chemistry. Vol. 330. p. 801-801 1 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis of Electron Density Maps of Cyclodextrin Complexes with Chiral Guests

Latour, T., Leherte, L. & Vercauteren, D., 1995, E.C.C.C.1 Computational Chemistry. Vol. 330. p. 802-802 1 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Topological Analysis of Protein Electron-Density Maps - Rules for the Recognition of Secondary Structure Patterns

Leherte, L. & Vercauteren, D., 1995, Abstracts of Papers of the American Chemical Society. Vol. 209. p. COMP-166

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Utility of Orthographic Projections in Molecular Graphics Applications

Baudoux, G., Leherte, L., Vanderveken, D., Durant, F., Paddeu, G. & Vercauteren, D., 1995, Scientific Visualization 95: proceedings of the international symposium, Caligari, Italy, 27-29 September 1995. Scateni, R. (ed.). Singapore: World Scientific, p. 112-122 11 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1994

Computerized Structural-Analysis of Zeolitic Networks - Conceptualization of a Zeolite Secne through Graphs Comparison

Latour, T., Leherte, L. & Vercauteren, D., 1994, Abstracts of Papers of the American Chemical Society. Vol. 208. p. COMP-101

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1993

Molecular Graphics Applied to the Investigations of Sorbates in Zeolites

Vercauteren, D., Leherte, L., Vanderveken, D. & Derouane, E., 1993, Computer Aided Innovation of New Materials II. Doyama, M., Kihara, J., Tanaka, M. & Yamamoto, R. (eds.). p. 997-1002 6 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Molecular Modelling and Molecular Graphics of Sorbates in Molecular Sieves

Vercauteren, D., Leherte, L., Vanderveken, D., Horsley, J., Freeman, C. & Derouane, E., 1993, Elementary Reaction Steps in Heterogeneous Catalysis. Joyner, R. W. & van, R. A. (eds.). Vol. 398. p. 389-401 13 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

1990

A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves

Derouane, E., André, J-M., Leherte, L., Galet, P., Vanderveken, D., Vercauteren, D. & Fripiat, J., 1990, Theoretical Aspects of Heterogeneous Catalysis. Moffat, J. B. (ed.). p. 1-51 51 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter