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1988

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

Leherte, L., Derouane, E. G., Andre, J-M., Lie, G. C., Swamy, K. N. & Clementi, E., 1 Apr 1988, In : Chemical Physics Letters. 145, 3, p. 237-241 5 p.

Research output: Contribution to journalArticle

Monte Carlo simulations of water interaction with a ferrierite type zeolite structure

Leherte, L., Vercauteren, D. P., Derouane, E. G. & Andre, J-M., 1 Jan 1988, In : Studies in surface science and catalysis. 37, C, p. 293-300 8 p.

Research output: Contribution to journalArticle

1989

On the origin of an external surface barrier to sorption in microporous solids: Reply to F. Vigné-Maeder

Derouane, E. G., Leherte, L., Vercauteren, D. P., Lucas, A. A. & Andre, J-M., 1 Sep 1989, In : Journal of Catalysis. 119, 1, p. 266-268 3 p.

Research output: Contribution to journalArticle

1991

General discussion

Walton, J. P. R. B., Goodbody, S. J., Watanabe, K., MacGowan, D., Catlow, C. R. A., Suffritti, G. B., Demontis, P., Klein, M. L., Leherte, L., Demi, T., Nicholson, D., Yarwood, J., Kärger, J., Rowlinson, J. S., Noble, R. D., Tildesley, D. J., MacElroy, J. M. D., Lynden-Bell, R. M., Vessal, B., Ugliengo, P. & 3 others, Morantz, D. J., Petropoulos, J. H. & Gubbins, K. E., 1 Jan 1991, In : Journal of the Chemical Society, Faraday Transactions. 87, 13, p. 1997-2010 14 p.

Research output: Contribution to journalArticle

Molecular dynamics studies of sorbates in zeolites: water in ferrierite

Leherte, L., Andre, J-M., Derouane, E. G. & Vercauteren, D., 12 Sep 1991, In : Catalysis Today. 10, p. 177-200 24 p.

Research output: Contribution to journalArticle

Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Leherte, L., Andre, J-M., Derouane, E. G. & Vercauteren, D. P., 1 Jan 1991, In : Computers and Chemistry. 15, 3, p. 273-285 13 p.

Research output: Contribution to journalArticle

1992

What Does Zeolitic Water Look Like? Modelization by Molecular Dynamics Simulations

Leherte, L., Andre, J-M., Derouane, E. G. & Vercauteren, D. P., 1992, In : Internat. J. Quantum Chem.. 42, 5, p. 1291-1326 36 p.

Research output: Contribution to journalArticle

1993

Molecular Scene Analysis: The Integration of Direct Methods and Artificial Intelligence Strategies for Solving Protein Crystal Structures

Fortier, S., Castleden, I., Gasgow, J., Conklin, D., Walmsley, C., Leherte, L. & Allen, F., 1993, In : Acta Cryst. D. 49, p. 168-178 11 p.

Research output: Contribution to journalArticle

1994

Computerised structural analysis of zeolitic networks: Conceptualisation of a zeolite scene through graphs comparison

Latour, T., Leherte, L., Vercauteren, D. & Derouane, E. G., 1 Oct 1994, In : J. Comput.-Aided Materials Design . 1, p. 265-284 20 p.

Research output: Contribution to journalArticle

Molecular scene analysis: Application of a topological approach to the automated interpretation of protein electron-density maps

Leherte, L., Fortier, S., Glasgow, J. & Allen, F. H., 1 Jan 1994, In : Acta crystallographica. Section D. Biological crystallography. 50, 2, p. 155-166 12 p.

Research output: Contribution to journalArticle

1995

Storing, retrieving, and analyzing experimental catalyticdata with the help of artificial intelligence methods

Prevoo, H., Leherte, L., Vercauteren, D., Körting, E. & Derouane, E. G., 1 Jan 1995, In : Studies in surface science and catalysis. 94, p. 525-535 11 p.

Research output: Contribution to journalArticle

1996

Molecular mechanical investigation of the energetics of butene sorbed in H-ferrierite

Jousse, F., Leherte, L. & Vercauteren, D. P., 1 Jan 1996, In : Molecular Simulation. 17, p. 175-196 22 p.

Research output: Contribution to journalArticle

1997

Analysis of MD trajectories as a jump diffusion process: Butene isomers in zeolite types TON and MEL

Jousse, F., Leherte, L. & Vercauteren, D., 12 Jun 1997, In : Journal of physical chemistry B. 101, p. 4717-4732 16 p.

Research output: Contribution to journalArticle

Analysis of Three-Dimensional Protein Images

Leherte, L., Glasgow, J., Baxter, K., Steeg, E. & Fortier, S., 1997, In : Journal of Artificial Intelligence Research. 7, p. 125-159 35 p.

Research output: Contribution to journalArticle

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 journalArticle

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 journalArticle

1999

Multiresolution analysis of electron density maps

Leherte, L., 1 Sep 1999, In : Computer physics communications. 121, p. 688 1 p.

Research output: Contribution to journalArticle

2000

Linear dependence of the interaction energy on intramolecular distance for adsorbed or clustered diatomic molecules

Larin, A., Leherte, L., Vercauteren, D. P. & Trubnikov, D. N., 20 Sep 2000, In : Molecular physics. 98, 18, p. 1433-1439 7 p.

Research output: Contribution to journalArticle

2001

Dynamics of benzene in zeolite KL

Hansenne, C., Jousse, F., Leherte, L. & Vercauteren, D. P., 22 Jan 2001, In : Journal of Molecular Catalysis A: Chemical. 166, 1, p. 147-165 19 p.

Research output: Contribution to journalArticle

2002
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 journalArticle

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 journalArticle

2004

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 journalArticle

2005
2006
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 journalArticle

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 journalArticle