Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability

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Peer reviewed

Elodie Goldwaser, Benoit de Courcy, Luc Demange, Christiane Garbay, Françoise Raynaud, Réda Hadj-Slimane, Jean-Philip Piquemal and Nohad Gresh

Journal of Molecular Modeling, Vol.20(11)

11/2014

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Title: Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability
Creators - without role: Elodie Goldwaser - Laboratoire de Chimie Théorique
Benoit de Courcy - Sorbonne Université
Luc Demange - Université de Montpellier, Institut des Biomolécules Max Mousseron - IBMM
Christiane Garbay - Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques
Françoise Raynaud - Pharmacochimie Moléculaire et Cellulaire
Réda Hadj-Slimane - Oncologie virale
Jean-Philip Piquemal - Laboratoire de Chimie Théorique
Nohad Gresh - Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques
Publication Details: Journal of Molecular Modeling, Vol.20(11)
Identifiers: 9945193109311
Academic Unit: Institut des Biomolécules Max Mousseron - IBMM
Language: English
Resource Type: Journal article
Local Fields: hal-02126794