List of works - Laurence Leherte

A new graph descriptor for molecules containing cycles. Application as screening criterion for searching molecular structures within large databases of organic compounds.

scientific article published in November 2001

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field

article

Application of a Kohonen neural network to the analysis of data regarding the alkylation of toluene with methanol catalyzed by ZSM-5 type zeolites.

scientific article

Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials

scientific article published on 01 December 2009

Collective motions of rigid fragments in protein structures from smoothed electron density distributions.

scientific article

Computerised structural analysis of zeolitic networks: Conceptualisation of a zeolite scene through graphs comparison

Description of protein–DNA complexes in terms of electron-density topological features

scientific article published on 27 November 2003

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

article published in 1988

Dynamics of benzene in zeolite KL

Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation

Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation

Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations

Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: application to the Vps27 UIM-1-Ubiquitin complex.

scientific article

Formation and structural, energetic and dynamic properties of cyclodextrin host tubes and included guest molecules

General discussion

Hierarchical analysis of promolecular full electron-density distributions: description of protein structure fragments.

scientific article

Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications

article

Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands.

scientific article

Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study

scientific article published on 14 March 2019

Investigation of bound and unbound phosphoserine phosphatase conformations through Elastic Network Models and Molecular Dynamics simulations

scientific article published on 25 May 2020

Linear dependence of the interaction energy on intramolecular distance for adsorbed or clustered diatomic molecules

Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics

article

Molecular dynamics studies of sorbates in zeolites: water in ferrierite

Molecular scene analysis: application of a topological approach to the automated interpretation of protein electron-density maps.

scientific article published in March 1994

Monte Carlo Simulations of Water Interaction with a Ferrlerite Type Zeolite Structure

Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor

scientific article

On the modularity of the intrinsic flexibility of the µ opioid receptor: a computational study

scientific article

On the origin of an external surface barrier to sorption in microporous solids: Reply to F. Vigné-Maeder

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.

scientific article published on 4 September 2016

Reduced Point Charge Models of Proteins: Effect of Protein-Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

scientific article

Reduced point charge models of proteins: assessment based on molecular dynamics simulations

Self-diffusion of water into a ferrierite-type zeolite by molecular dynamics simulations

article

Shape information from a critical point analysis of calculated electron density maps: application to DNA-drug systems

scientific article published in June 1994

Similarity measures based on Gaussian-type promolecular electron density models: Alignment of small rigid molecules

scientific article published on 01 November 2006

Storing, retrieving, and analyzing experimental catalyticdata with the help of artificial intelligence methods

scholarly article by H. Prevoo et al published 1995 in Studies in Surface Science and Catalysis

Structural, energetic, and dynamical properties of rotaxanes constituted of α-cyclodextrins and an azobenzene chain

scientific article published on 13 October 2006

Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation

Use of electron density critical points as chemical function-based reduced representations of pharmacological ligands.

scientific article

[8] Critical-point analysis in protein electron-density map interpretation

scientific article published on 01 January 1997

List of works by Laurence Leherte

A new graph descriptor for molecules containing cycles. Application as screening criterion for searching molecular structures within large databases of organic compounds.

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field

Application of a Kohonen neural network to the analysis of data regarding the alkylation of toluene with methanol catalyzed by ZSM-5 type zeolites.

Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials

Collective motions of rigid fragments in protein structures from smoothed electron density distributions.

Computerised structural analysis of zeolitic networks: Conceptualisation of a zeolite scene through graphs comparison

Description of protein–DNA complexes in terms of electron-density topological features

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

Dynamics of benzene in zeolite KL

Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation

Effects of long-range interactions in zeolite-like systems: interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation

Energetics and diffusion of butene isomers in channel zeolites from molecular dynamics simulations

Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: application to the Vps27 UIM-1-Ubiquitin complex.

Formation and structural, energetic and dynamic properties of cyclodextrin host tubes and included guest molecules

General discussion

Hierarchical analysis of promolecular full electron-density distributions: description of protein structure fragments.

Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications

Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands.

Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study

Investigation of bound and unbound phosphoserine phosphatase conformations through Elastic Network Models and Molecular Dynamics simulations

Linear dependence of the interaction energy on intramolecular distance for adsorbed or clustered diatomic molecules

Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics

Molecular dynamics studies of sorbates in zeolites: water in ferrierite

Molecular scene analysis: application of a topological approach to the automated interpretation of protein electron-density maps.

Monte Carlo Simulations of Water Interaction with a Ferrlerite Type Zeolite Structure

Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor

On the modularity of the intrinsic flexibility of the µ opioid receptor: a computational study

On the origin of an external surface barrier to sorption in microporous solids: Reply to F. Vigné-Maeder

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.

Reduced Point Charge Models of Proteins: Effect of Protein-Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

Reduced point charge models of proteins: assessment based on molecular dynamics simulations

Self-diffusion of water into a ferrierite-type zeolite by molecular dynamics simulations

Shape information from a critical point analysis of calculated electron density maps: application to DNA-drug systems

Similarity measures based on Gaussian-type promolecular electron density models: Alignment of small rigid molecules

Storing, retrieving, and analyzing experimental catalyticdata with the help of artificial intelligence methods

Structural, energetic, and dynamical properties of rotaxanes constituted of α-cyclodextrins and an azobenzene chain

Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations

Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation

Use of electron density critical points as chemical function-based reduced representations of pharmacological ligands.

[8] Critical-point analysis in protein electron-density map interpretation