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Article
2019

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.

Research output: Contribution to journalArticle

Open Access
2018

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.

Research output: Contribution to journalArticle

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2017
Open Access
2016

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.

Research output: Contribution to journalArticle

Parameterization of the ReaxFF Reactive Force Field for a Proline-Catalyzed Aldol Reaction

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 4 Sep 2016, In : Journal of Computational Chemistry. 37, 29, p. 2564-2572 9 p.

Research output: Contribution to journalArticle

Reduced point charge models of proteins: Assessment based on molecular dynamics simulations

Leherte, L., 2016, In : Molecular Simulation. 42, 4, p. 289-304 16 p.

Research output: Contribution to journalArticle

Open Access
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55 Downloads (Pure)
2015

On the Modularity of the Intrinsic Flexibility of the μ Opioid Receptor: A Computational study

Fossépré, M., Leherte, L., Laaksonen, A. & Vercauteren, D. P., 2015, In : PLoS ONE. 9, 12, 29 p., e115856.

Research output: Contribution to journalArticle

2014
Open Access
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137 Downloads (Pure)
Open Access
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46 Downloads (Pure)

Quantum Mechanical Investigations on the Role of Neutral and Negatively Charged Enamine Intermediates in Organocatalyzed Reactions

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 15 Apr 2014, In : Chemical physics. 434, p. 30 - 36 7 p.

Research output: Contribution to journalArticle

2013
2012

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.

Research output: Contribution to journalArticle

2011

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.

Research output: Contribution to journalArticle

Theoretical Investigation of the Structure of Cyclodextrin Tubules

Staelens, N., Leherte, L. & Vercauteren, D., 2011, In : Chimie nouvelle. 107, p. 6-12 7 p.

Research output: Contribution to journalArticle

2009

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.

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

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

2006
2005
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

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

2002
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

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

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

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

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