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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

Corentin Lefebvre , Gaëtan Rubez , Hassan Khartabil , Jean-Charles Boisson , Julia Contreras-García , et al.
Physical Chemistry Chemical Physics, 2017, 19 (27), pp.17928-17936. ⟨10.1039/C7CP02110K⟩
Journal articles hal-02505160v1

Fouille de Données Complexes - FDC 2016

Cyril de Runz , Cécile Favre , Germain Forestier , Camille Kurtz
Revue des Nouvelles Technologies de l'Information, RNTI-E-31, Editions RNTI, 2016
Special issue hal-02563690v1

Micromolding-based encapsulation of mesenchymal stromal cells in alginate for intraarticular injection in osteoarthritis

Fabien Nativel , Audrey Smith , Jeremy Boulestreau , Charles Lépine , Julie Baron , et al.
Materials Today Bio, 2023, 19, pp.100581. ⟨10.1016/j.mtbio.2023.100581⟩
Journal articles hal-04072260v1

GPU accelerated implementation of NCI calculations using promolecular density

Gaëtan Rubez , Jean-Matthieu Etancelin , Xavier Vigouroux , Michael Krajecki , Jean-Charles Boisson , et al.
Journal of Computational Chemistry, 2017, 38 (14), pp.1071-1083. ⟨10.1002/jcc.24786⟩
Journal articles hal-01497623v1
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The Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations

Corentin Lefebvre , Hassan Khartabil , Jean-Charles Boisson , Julia Contreras-García , Jean-Philip Piquemal , et al.
ChemPhysChem, 2018, 19 (6), pp.724-735. ⟨10.1002/cphc.201701325⟩
Journal articles hal-03377532v1
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A New Way for Probing Bond Strength

J. Klein , H. Khartabil , J.C. Boisson , J. Contreras-Garcia , Jean-Philip Piquemal , et al.
Journal of Physical Chemistry A, 2020, 124 (9), pp.1850-1860. ⟨10.1021/acs.jpca.9b09845⟩
Journal articles hal-02377737v1

Direct minimization: Alternative to the traditional L 2 norm to derive partial atomic charges

Thomas Haschka , Eric Hénon , Christophe Jaillet , Laurent Martiny , Catherine Etchebest , et al.
Computational and Theoretical Chemistry, 2015, 1074, pp.50-57. ⟨10.1016/j.comptc.2015.10.008⟩
Journal articles hal-02166721v1
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Pyclen-based Gd complex with ionisable side-chain as a contrastophore for the design of hypersensitive MRI nanoprobes: Synthesis and relaxation studies

Fabienne Dioury , Maité Callewaert , Cyril Cadiou , Céline Henoumont , Michael Molinari , et al.
Results in Chemistry, 2021, 3, pp.100237. ⟨10.1016/j.rechem.2021.100237⟩
Journal articles hal-03435946v1

Development of the first model of a phosphorylated, ATP/Mg 2+ -containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design

Viola Previtali , Cristina Trujillo , Jean-Charles Boisson , Hassan Khartabil , Eric Henon , et al.
Physical Chemistry Chemical Physics, 2017, 19 (46), pp.31177-31185. ⟨10.1039/C7CP05038K⟩
Journal articles hal-02505102v1
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A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach

Erna Wieduwilt , Jean-Charles Boisson , Giancarlo Terraneo , Eric Hénon , Alessandro Genoni
Journal of Chemical Information and Modeling, 2021, 61 (2), pp.795-809. ⟨10.1021/acs.jcim.0c01188⟩
Journal articles hal-03114658v1
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Modélisation et résolution par métaheuristiques coopératives : de l'atome à la séquence protéique

Jean-Charles Boisson
Recherche opérationnelle [cs.RO]. Université Lille 1, 2008. Français. ⟨NNT : 2008LIL10154⟩
Theses tel-00842054v1

An Atomic Decomposition Scheme of Noncovalent Interactions applied to Host-Guest Assemblies

Miguel Ponce-Vargas , Corentin Lefebvre , Jean-Charles Boisson , Eric Hénon
Journal of Chemical Information and Modeling, 2020, 60 (1), pp.268-278. ⟨10.1021/acs.jcim.9b01016⟩
Journal articles hal-02429354v1