First-principles calculation of p[K.sub.a] for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution
Article Abstract:
First-principles electronic structure calculations are used for measuring the absolute p[K.sub.a] values of amine compounds, including cocaine, nicotine, neurotransmitters and anilines in aqueous solution. The results have shown that the first-principles electronic structure calculations by using the surface and volume polarization for electrostatic interaction (SVPE) model are a reliable method for the p[K.sub.a] prediction for the amine compounds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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How can (-)-epigallocatechin gallate from green tea prevent HIV-1 infection? Mechanistic insights from computational modeling and the implication for rational design of anti-HIV-1 entry inhibitors
Article Abstract:
Green tea constituent (-)-epigallocatechin gallate (EGCG) is an inhibitor blocking gp 120-CD4 that prevents entry of HIV-1 virus into the cells and to understand the inhibitory mechanism extensive study has been carried out. The results reveal that EGCG binds with CD4 in such a way that the calculated binding affinity of gp120 with the CD4-EGCG complex is less, so the favorable binding of EGCG with CD4 can effectively block gp120-CD4 binding.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Photodecarbonylation of [alpha]-diketones: a mechanistic study of reactions leading to acenes
Article Abstract:
A one-step synthesis of [alpha]-diketones, which undergo facile Strating-Zwanenburg photodecarbonylation is demonstrated. The reaction leads to formation of the corresponding poly(acene)s compounds useful in various electronic devices.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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