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Author

  • Laurence LEHERTE
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

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)

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

2014
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)

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

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

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

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
File
55 Downloads (Pure)
2017
Open Access
2018

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

Leherte, L., 2018, Innovations in Computational Chemistry: Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Carbó-Dorca, R. & Chakraborty, T. (eds.). p. 197-248 51 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Open Access
File

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)

Understanding structure and dynamics of small peptides and proteins through the lens of network science

Fossepre, M., Leherte, L., Laaksonen, A. & Vercauteren, D., 2018, Methods and Principles in Medicinal Chemistry series : Biomolecular Simulations in Structure-based Drug Discovery. Gervasio, F. L., Spiwok, V., Mannhold, R., Buschmann, H. & Holenz, J. (eds.). Wiley-VCH

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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

Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579

Vercauteren, D., Leherte, L., Laurent, A. & Jacquemin, D., Apr 2019, Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society.

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

Open Access
File
2 Downloads (Pure)
2020