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Author

  • Daniel Vercauteren
2011

Absorption Spectra of Azobenzenes Simulated with Time-Dependent Density Functional Theory

Jacquemin, D., Preat, J., Perpete, E., Vercauteren, D. P., André, J-M., Ciofini, I. & Adamo, C., 2011, In : International Journal of Quantum Chemistry. 111, p. 4224-4240 17 p.

Research output: Contribution to journalArticle

Application of the Inverse Monte-Carlo Coarse-Graining Method to DNA Systems

Naome, A., Fossepre, M., Laaksonen, A. & Vercauteren, D. P., 2011, Abstracts of Papers of the American Chemical Society. Vol. 241. p. COMP-284

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models

Rybakov, A., Larin, A., ZHIDOMIROV, G., TRUBNIKOV, D. & Vercauteren, D., 1 Mar 2011, In : Computational and Theoretical Chemistry. 964, 1-3, p. 108-115 8 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.

Research output: Contribution to journalArticle

Interuniversity Scientific Computing Facility

Vigneron, J-P., Champagne, B., Deparis, O., Henrard, L., Lambin, P., Vercauteren, D. P., Wautelet, F. & Wouters, J., 2011, In : Nanotechnologies. p. 101-102 2 p.

Research output: Contribution to journalArticle

Oxide Clusters as Source of the Third Oxygen Atom for the Formation of Carbonates in Alkaline Earth Dehydrated Zeolites

Larin, A., Rybakov, A., Mace, A., Laaksonen, A. & Vercauteren, D. P., 2011, In : Journal of Catalysis. 281, p. 212-221 10 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

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

Open Access
File
46 Downloads (Pure)

Interuniversity Scientific Computing Facility

Vigneron, J-P., Champagne, B., Deparis, O., Henrard, L., Lambin, P., Vercauteren, D. P., Wautelet, F. & Wouters, J., 2012, In : Nanotechnologies. p. 173-174 2 p.

Research output: Contribution to journalLiterature review

Quantum Mechanical and ReaxFF-Based Studies of the Intramolecular Investigations on the Iminium-Enamine Conversion in a Proline Catalyzed Reaction

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 2012, Abstracts of Papers of the American Chemical Society. Vol. 243. p. COMP-259

Research output: Contribution in Book/Catalog/Report/Conference proceedingCatalog chapter contribution

2013

Influence des lipides sur les propriétés dynamiques du récepteur aux opioïdes µ

Angladon, M-A., Fossepre, M., Leherte, L. & Vercauteren, D., 15 Nov 2013.

Research output: Contribution to conferencePoster

Rough Set Theory as an Interpretable Method for Predicting the Inhibition of Cytochrome P450 1A2 and 2D6

Burton, J., Petit, J., Danloy, E., Maggiora, G. M. & Vercauteren, D. P., 1 Jul 2013, In : Molecular Informatics. 32, 7, p. 579-589 11 p.

Research output: Contribution to journalArticle

Theoretical Identification of Carbonate Geometry in Zeolites from IR Spectra

Larin, A. V., Rybakov, A. A., Bryukhanov, I. A., Kovalev, V. L. & Vercauteren, D. P., 1 Jan 2013, In : Microporous and Mesoporous Materials. 173, p. 15-21 7 p.

Research output: Contribution to journalArticle

2014

A solvent-mediated coarse-grained model of DNA derived with the systematic newton inversion method

Naome, A., Laaksonen, A. & Vercauteren, D. P., 12 Aug 2014, In : Journal of Chemical Theory and Computation. 10, 8, p. 3541-3549 9 p.

Research output: Contribution to journalArticle

Open Access
File
138 Downloads (Pure)

Design of reduced point charge models for proteins

Leherte, L. & Vercauteren, D. P., Aug 2014, p. COMP 373.

Research output: Contribution to conferencePoster

Open Access
File
37 Downloads (Pure)

Effect of the phosphatidylcholine on the dynamical properties of the µ opioid receptor

Angladon, M-A., Fossepre, M., Leherte, L. & Vercauteren, D., 14 Nov 2014.

Research output: Contribution to conferencePoster

Open Access
File
47 Downloads (Pure)

Investigation of ESIPT in a panel of chromophores presenting N-H⋯N intramolecular hydrogen bonds

Hubin, P. O., Laurent, A. D., Vercauteren, D. P. & Jacquemin, D., 14 Dec 2014, In : Physical Chemistry Chemical Physics. 16, 46, p. 25288-25295 8 p.

Research output: Contribution to journalArticle

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

2015

Design and applications of reduced point charge models of proteins

Leherte, L. & Vercauteren, D., Sep 2015.

Research output: Contribution to conferencePoster

Open Access
File
53 Downloads (Pure)

Design of reduced point charge models for proteins

Leherte, L. & Vercauteren, D., Jun 2015.

Research output: Contribution to conferencePoster

Open Access
File
16 Downloads (Pure)

Effect of the membrane rigidity on the conformations of the µ opioid receptor

Angladon, M-A., Leherte, L. & Vercauteren, D., 6 Nov 2015.

Research output: Contribution to conferencePoster

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

Systematic Hierarchical Coarse-Graining with the Inverse Monte Carlo Method

Lyubartsev, A. P., Naome, A., Vercauteren, D. P. & Laaksonen, A., 28 Dec 2015, In : The journal of chemical physics. 143, 24, 8 p., 243120.

Research output: Contribution to journalArticle

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

Comparison of Coarse-Grain and All-Atom Methods for the Study of µ Opioid Receptor

Angladon, M-A., Leherte, L. & Vercauteren, D. P., 26 Apr 2016.

Research output: Contribution to conferencePoster

Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of γAl2O3: Chapitre 11

Rybakov, A., Larin, A., Vercauteren, D. P. & Zhidomirov, G. M., 2016, Practical Aspects of Computational Chemistry IV. Leszczynski, J. & Shukla, M. K. (eds.). New York: Springer, p. 303-351 48 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter (peer-reviewed)

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

2017
Open Access

The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

Bryukhanov, I. A., Rybakov, A. A., Larin, A. V., Trubnikov, D. N. & Vercauteren, D. P., 1 Mar 2017, In : Journal of Molecular Modeling. 23, 3, 12 p., 68.

Research output: Contribution to journalArticle

2018

Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5

Leherte, L. & Vercauteren, D., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACS

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Open Access
File
4 Downloads (Pure)

Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403

Vercauteren, D., Fossepre, M., Leherte, L. & Laaksonen, A., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACS

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Open Access
File
5 Downloads (Pure)

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

Open Access
File

Investigation of cyclic ligands inhibiting CD2-CD58 interactions using molecular dynamics and molecular docking approaches

Leherte, L., Petit, A., Jacquemin, D., Vercauteren, D. & Laurent, A., 23 Nov 2018.

Research output: Contribution to conferencePoster

File
5 Downloads (Pure)