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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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https://hal.archives-ouvertes.fr/hal-02126794
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 9:52:26 PM
Last modification on : Friday, March 27, 2020 - 2:45:48 AM

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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, Springer Verlag (Germany), 2014, 20 (11), ⟨10.1007/s00894-014-2472-5⟩. ⟨hal-02126794⟩

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