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 - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Molecular Modeling Année : 2014

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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Chimie Chimie théorique et/ou physique

Jean-Philip Piquemal  : Connectez-vous pour contacter le contributeur

https://hal.science/hal-02126794

Soumis le : dimanche 12 mai 2019-21:52:26

Dernière modification le : jeudi 11 avril 2024-13:08:12

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hal-02126794 , version 1 (12-05-2019)

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Elodie Goldwaser, Benoit de Courcy, Luc Demange, Christiane Garbay, Françoise Raynaud, et al.. 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. Journal of Molecular Modeling, 2014, 20 (11), ⟨10.1007/s00894-014-2472-5⟩. ⟨hal-02126794⟩

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