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Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction

Hubin, P. O., Jacquemin, D., Leherte, L., André, J. M., van Duin, A. C. T. & Vercauteren, D. P., 9 Aug 2012, In : Theoretical Chemistry Accounts. 131, 8, p. 1-11 11 p.

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Accessing the Free Energy Profile of a Ring Closure in a Proline-Catalyzed Reaction Using a Reactive Force Field

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 1 Jan 2016, In : Theoretical Chemistry Accounts. 135, 1, p. 1-10 10 p., 16.

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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.

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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.

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Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites

Larin, A. V., Leherte, L. & Vercauteren, D. P., 24 Apr 1998, In : Chemical Physics Letters. 287, 1-2, p. 169-177 9 p.

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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.

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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.

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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.

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Confinement in Molecular Sieves: The Pioneering Physical Concepts

Lucas, A., Derycke, I., Lambin, P., Vigneron, J-P., Leherte, L., Elanany, M., Andre, J-M., Larin, A. & Vercauteren, D., 15 Jun 2009, In : Journal of Molecular Catalysis A: Chemical. 305, 1-2, p. 16-23 8 p.

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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

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.

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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

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.

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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

Implementation of a Protein Reduced Point Charge Model Toward Molecular Dynamics Applications

Leherte, L. & Vercauteren, D., 17 Nov 2011, In : Journal of physical chemistry A. 115, 45, p. 12531-12543 13 p.

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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

Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study

Angladon, M-A., Fossépré, M., Leherte, L. & Vercauteren, D., 1 Mar 2019, In : PLoS ONE. 14, 3, p. e0213646 19 p., e0213646.

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Open Access

Investigating Cyclic Peptides Inhibiting CD2-CD58 Interactions through Molecular Dynamics and Molecular Docking Methods

Leherte, L., Petit, A., Jacquemin, D., Vercauteren, D. & Adèle, L., 1 Nov 2018, In : Journal of computer-aided molecular design. 32, 11, p. 1295-1313 19 p.

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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

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

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

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

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

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

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