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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.
Goldwaser E, de Courcy B, Demange L, Garbay C, Raynaud F, Hadj-Slimane R, Piquemal JP, Gresh N. Goldwaser E, et al. Among authors: gresh n. J Mol Model. 2014 Nov;20(11):2472. doi: 10.1007/s00894-014-2472-5. Epub 2014 Nov 1. J Mol Model. 2014. PMID: 25367040
106 results