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Roszak S.
artykuł
Rzepiela A.
Theoretical studies based on Hartree-Fock (HF) and Density FunctionalTheory (with the hybrid functional B3LYP) methods using a 6-31G basis set wereused for (-)cocaine derivatives. Mulliken charges and proton affinities of selectedatoms have been computed at the DFT level of theory for structures of moleculesoptimized at the HF level. The unequivocal relations have been found between protona f f i n i t i e s and available experimental data. The existence of at least two binding sitesbetween active cocaine derivatives and the dopamine transporter has been confirmed.
Poznań
OWN
application/pdf
oai:lib.psnc.pl:482
eng
2014-07-29
2014-05-22
130
https://lib.psnc.pl/publication/573
RDF
OAI-PMH
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