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Research Output 1987 2018

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

Multiresolution analysis
Molecules
Crystallography
Ubiquitin
Charge density
3 Downloads (Pure)

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
Molecular dynamics
Water
Proteins
Atoms
Amino Acids
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
Opioid Receptors
Atoms
Formability
G-Protein-Coupled Receptors
Computational methods
2 Downloads (Pure)

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
Molecular dynamics
Ligands
Proteins
Hydrogen bonds
Collagen

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

Lenses
Peptides
Proteins
Opioid Receptors
Biological systems
2017
Open Access
Ubiquitin
Molecular dynamics
molecular dynamics
proteins
Proteins
2016
Proline
field theory (physics)
Free energy
closures
free energy
Opioid Receptors
Lipids
Molecular Dynamics Simulation
G-Protein-Coupled Receptors
Proteins
Opioid Receptors
Molecular dynamics
Atoms
spatial resolution
molecular dynamics

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

Force Field
Parameterization
Simulated annealing
Set theory
Proline
49 Downloads (Pure)

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
Molecular Dynamics Simulation
Molecular dynamics
Charge
molecular dynamics
proteins
49 Downloads (Pure)

Design and applications of reduced point charge models of proteins

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

Research output: Contribution to conferencePoster

Open Access
File
Proteins
Molecular dynamics
Charge density
Atoms
Electrostatics
15 Downloads (Pure)

Design of reduced point charge models for proteins

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

Research output: Contribution to conferencePoster

Open Access
File
proteins
atoms
smoothing
trajectories
amino acids
Cyclodextrins
Molecules
Styrene
Simulated annealing
Molecular dynamics
polynucleotides
Polynucleotides
Silver
strands
dynamic characteristics

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

narcotics
Opioid Receptors
receptors
chemical speciation
G-Protein-Coupled Receptors
2014
132 Downloads (Pure)
Open Access
File
Ubiquitin
Molecular dynamics
Computer simulation
Atoms
Charge density
35 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
Charge density
Carrier concentration
Poisson equation
Proteins
Amino Acids
36 Downloads (Pure)
Open Access
File
Ubiquitin
Molecular dynamics
molecular dynamics
proteins
Proteins
Cations
Solvation
Proline
Aldehydes
Environmental impact
Proline
Molecular dynamics
Carbon
Atoms
Catalysts
2012
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality
42 Downloads (Pure)
Open Access
File
Molecular dynamics
Charge density
Electrostatics
Proteins
Amino Acids

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

Molecular orientation
alignment
drugs
Molecules
evaluation
2011
Charge density
Electrostatics
Proteins
Poisson equation
Solvation

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

Molecular dynamics
molecular dynamics
proteins
Atoms
Charge distribution

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

2010

Design of a reduced point charge model for proteins

Leherte, L. & Vercauteren, D., Jul 2010.

Research output: Contribution to conferencePoster

electrostatics
proteins
amino acids
range (extremes)
Poisson equation
19 Downloads (Pure)
Open Access
File
solvation
potential energy
electrostatics
proteins
amino acids

Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials

Leherte, L. & Vercauteren, D., 2010, Handbook of Computational Chemistry Research. Collett, C. T. & Robson, C. D. (eds.). Hauppauge (NY): Nova Science Publishers, Inc., p. 153-191 39 p.

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

2009
Electrostatics
electrostatics
proteins
Proteins
Ion Channels
Zeolites
Molecular sieves
absorbents
sieves
Sieves
52 Downloads (Pure)
File
19 Downloads (Pure)
Open Access
File
Electrostatics
Proteins
Amino Acids
Atoms
Glycine
2008
Electronic density of states
Functional groups
Group
Carrier concentration
projection
Electronic density of states
density distribution
proteins
Proteins
Carrier concentration
Collective Motion
Electronic density of states
Protein Structure
Network Model
Fragment
18 Downloads (Pure)
Open Access
File
Electrostatics
Carrier concentration
Proteins
Protein folding
Atoms

Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm

Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 2008, Models, Mysteries, and Magic of Molecules. Boeyens, J. C. A. & Ogilvie, J. F. (eds.). Guildford: Springer, p. 301-323 23 p.

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

2007
37 Downloads (Pure)
Open Access
File
Electrons
Computational Biology
Proteins
Nucleic Acids
Biostatistics
Rotaxanes
Azobenzene
Cyclodextrins
isomers
configurations

Topological Analysis of Proteins as Derived from Medium and High Resolution Electron Density: Applications to Electrostatic Properties

Leherte, L., Guillot, B., Vercauteren, D., Pichon-Pesme, V., Jelsch, C., Lagoutte, A. & Lecomte, C., 2007, The Quantum Theory of Atoms in Molecules - From Solid State to DNA and Drug Design. Matta, C. F. & Boyd, R. J. (eds.). Weinheim, Germany: Wiley-VCH, p. 285-316 32 p.

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