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Research Output 1987 2019

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Poster
2018
5 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
2016
Opioid Receptors
Lipids
Molecular Dynamics Simulation
G-Protein-Coupled Receptors
Proteins
52 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
16 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
2014
36 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
2012
46 Downloads (Pure)
Open Access
File
Molecular dynamics
Charge density
Electrostatics
Proteins
Amino Acids
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
20 Downloads (Pure)
Open Access
File
solvation
potential energy
electrostatics
proteins
amino acids
2009
20 Downloads (Pure)
Open Access
File
Electrostatics
Proteins
Amino Acids
Atoms
Glycine
2008
19 Downloads (Pure)
Open Access
File
Electrostatics
Carrier concentration
Proteins
Protein folding
Atoms
2007
40 Downloads (Pure)
Open Access
File
Electrons
Computational Biology
Proteins
Nucleic Acids
Biostatistics
2006
Electronic density of states
Probability density function
Distribution functions
Molecules
Carrier concentration
Electronic density of states
Probability density function
Distribution functions
Molecules
Carrier concentration
2004
Electronic density of states
Proteins
Carrier concentration
Decomposition
Molecules
2002
molecular structure
density distribution
critical point
approximation
formalism
molecular structure
density distribution
critical point
substructures
approximation
2001
critical point
molecules
density distribution
molecular structure
low pass filters

Hydrolysis of sulphur fluorides SFn (n = 3 - 5) in the gas phase

Larin, A., Meurice, N., Leherte, L. & Vercauteren, D., 16 Nov 2001.

Research output: Contribution to conferencePoster

Hydrolysis
Gases
Anions
Thermodynamics
Natural sciences computing
2000
charge distribution
critical point
molecules
density distribution
molecular structure
1998

Multiresolution analysis of electron density maps

Leherte, L., Sep 1998.

Research output: Contribution to conferencePoster

1995

Computational study of the diffusion of butene sorbed in H-Ferrierite

Jousse, F., Leherte, L. & Vercauteren, D., Oct 1995.

Research output: Contribution to conferencePoster

Topological analysis of protein electron density maps: Rules for the recognition of secondary structure patterns

Leherte, L., Fortier, S., Glasgow, J. & Vercauteren, D., Jul 1995.

Research output: Contribution to conferencePoster

1992

On the topological analysis of protein electron density maps

Leherte, L., Fortier, S. & Glasgow, J., Aug 1992.

Research output: Contribution to conferencePoster

1989

Behavior of water molecules inside Ferrierite by a Molecular Dynamics simulation

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., May 1989.

Research output: Contribution to conferencePoster

1988

Molecular interactions with a zeolitic framework

Leherte, L., Vercauteren, D., Derouane, E. & Andre, J-M., Oct 1988.

Research output: Contribution to conferencePoster

Simulation of molecular interactions with a zeolitic framework

Leherte, L., Vercauteren, D., Fripiat, J., Derouane, E. & Andre, J-M., Jun 1988.

Research output: Contribution to conferencePoster

1987

Monte Carlo simulations of water with Ferrierite

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., Sep 1987.

Research output: Contribution to conferencePoster

Monte Carlo simulations of water with Ferrierite

Leherte, L., Vercauteren, D., Andre, J-M. & Derouane, E., Oct 1987.

Research output: Contribution to conferencePoster