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Research Output 1987 2018

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Article
2017
Open Access
Ubiquitin
Molecular dynamics
molecular dynamics
proteins
Proteins
2016
Proline
field theory (physics)
Free energy
closures
free energy
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
2015
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
36 Downloads (Pure)
Open Access
File
Ubiquitin
Molecular dynamics
molecular dynamics
proteins
Proteins
Cations
Solvation
Proline
Aldehydes
Environmental impact
2013
Proline
Molecular dynamics
Carbon
Atoms
Catalysts
2012
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality
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

2009
Electrostatics
electrostatics
proteins
Proteins
Ion Channels
Zeolites
Molecular sieves
absorbents
sieves
Sieves
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
Rotaxanes
Azobenzene
Cyclodextrins
isomers
configurations
2006
Similarity Measure
Carrier concentration
Alignment
Kinetics
Molecules
2005
Conformations
Function evaluation
Ligands
Molecules
Simulated annealing
2004
Carrier concentration
Critical point
Surface area
Electron
Proteins
Electrons
Proteins
Protein Conformation
Amino Acids
Carrier concentration
Ligands
Molecules
2003
Electrons
DNA
Proteins
Electronic density of states
density distribution
substructures
thrombin
Benzodiazepines
2002
Zeolites
Alkylation
Toluene
Xylene
Methanol
2001
Organic compounds
Molecular structure
Screening
Chemical compounds
Molecules
Electronic density of states
Multiresolution
Superposition
Carrier concentration
Critical point

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

Zeolites
Benzene
Entropy
benzene
entropy
2000
Electronic density of states
Benzodiazepines
Carrier concentration
Ligands
Simulated annealing

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

Zeolites
diatomic molecules
Hydrogen
Gases
molecular properties
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

Multiresolution analysis
Carrier concentration
problem solving
smoothing
atomic structure
1998
Zeolites
zeolites
oxygen atoms
Oxygen
Atoms
Benzodiazepines
Genetic algorithms
Carrier concentration
GABA-A Receptors
Electrons
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

Butenes
Isomers
Trajectories
Molecular dynamics
Molecules

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

Zeolites
butenes
Butenes
zeolites
Isomers
Proteins
Zeolites
molecular properties
Hydrogen
Gases
Adsorption