Leherte L - Search Results

1

Application of a Kohonen neural network to the analysis of data regarding the alkylation of toluene with methanol catalyzed by ZSM-5 type zeolites.

Petit J, Zupan J, Leherte L, Vercauteren DP. Petit J, et al. Among authors: leherte l. Comput Chem. 2002 Nov;26(6):557-72. doi: 10.1016/s0097-8485(02)00020-7. Comput Chem. 2002. PMID: 12385473

2

Collective motions of rigid fragments in protein structures from smoothed electron density distributions.

Leherte L, Vercauteren DP. Leherte L, et al. J Comput Chem. 2008 Jul 15;29(9):1472-89. doi: 10.1002/jcc.20908. J Comput Chem. 2008. PMID: 18270960

3

Implementation of a protein reduced point charge model toward molecular dynamics applications.

Leherte L, Vercauteren DP. Leherte L, et al. J Phys Chem A. 2011 Nov 17;115(45):12531-43. doi: 10.1021/jp202708a. Epub 2011 Aug 1. J Phys Chem A. 2011. PMID: 21800922

4

Reduced Point Charge Models of Proteins: Effect of Protein-Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems.

Leherte L, Vercauteren DP. Leherte L, et al. J Phys Chem B. 2017 Oct 26;121(42):9771-9784. doi: 10.1021/acs.jpcb.7b06355. Epub 2017 Oct 17. J Phys Chem B. 2017. PMID: 28967755

5

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 DP. Becue A, et al. Among authors: leherte l. J Comput Chem. 2004 Jul 15;25(9):1117-26. doi: 10.1002/jcc.20033. J Comput Chem. 2004. PMID: 15116355

6

Description of protein-DNA complexes in terms of electron-density topological features.

Becue A, Meurice N, Leherte L, Vercauteren DP. Becue A, et al. Among authors: leherte l. Acta Crystallogr D Biol Crystallogr. 2003 Dec;59(Pt 12):2150-62. doi: 10.1107/s0907444903019267. Epub 2003 Nov 27. Acta Crystallogr D Biol Crystallogr. 2003. PMID: 14646073

7

Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands.

Leherte L, Meurice N, Vercauteren DP. Leherte L, et al. J Comput Aided Mol Des. 2005 Jul;19(7):525-49. doi: 10.1007/s10822-005-9005-3. Epub 2005 Nov 16. J Comput Aided Mol Des. 2005. PMID: 16292612

8

Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models.

Leherte L, Vercauteren DP. Leherte L, et al. J Comput Aided Mol Des. 2011 Oct;25(10):913-30. doi: 10.1007/s10822-011-9471-8. Epub 2011 Sep 14. J Comput Aided Mol Des. 2011. PMID: 21915750

9

Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials.

Leherte L, Vercauteren DP. Leherte L, et al. J Chem Theory Comput. 2009 Dec 8;5(12):3279-98. doi: 10.1021/ct900193m. J Chem Theory Comput. 2009. PMID: 26602509

10

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.

Hubin PO, Jacquemin D, Leherte L, Vercauteren DP. Hubin PO, et al. Among authors: leherte l. J Comput Chem. 2016 Nov 5;37(29):2564-72. doi: 10.1002/jcc.24481. Epub 2016 Sep 4. J Comput Chem. 2016. PMID: 27592688

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