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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
(Springer, 2017-09)
A series of tetrahydroisoquinolines functionalized with carbamates is reported here as highly selective ligands on the dopamine D2 receptor. These compounds were selected by means of a molecular modeling study. The studies ...
Halogen bonding. The role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016)
The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated
through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms
in molecules ...
Halogen bonding: the role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016-02)
The nature of F-Br⋯X-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) ...
QTAIM Charge-Charge Flux-Dipole Flux Interpretation of Electronegativity and Potential Models of the Fluorochloromethane Mean Dipole Moment Derivatives
(Amer Chemical SocWashingtonEUA, 2011)
3-Chlorotyramine acting as ligand of the d2 dopamine receptor: molecular modeling, synthesis and d2 receptor affinity
(Wiley VCH Verlag, 2015-02)
We synthesized and tested 3-chlorotyramine as a ligand of the D2 dopamine receptor. This compound displayed a similar affinity by this receptor to that previously reported for dopamine. In order to understand further the ...
Role of imidazole co–ligand in the supramolecular network of a Co(II) complex with sulfadiazine: crystal structure, hirshfeld surface analysis and energetic calculations
(Wiley Blackwell Publishing, Inc, 2020-06)
M(II) complexes with sulfadiazine (SDZ) and imidazole (Im) acting as co-ligand, [M(SDZ)2(Im)2] (M=Co, Ni, Cu and Zn), have been synthesized and characterized. The crystal structure of Co(II) complex (1) is reported, and a ...
Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelhoComputational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities
(Sociedade Brasileira de Química, 2008)
A QM/MM study of the molecular recognition site of bapineuzumab toward the amyloid-β peptide isoforms
(Taylor & Francis Ltd, 2016-02)
The molecular mechanism of recognition of amyloid-beta (Aβ) peptide isoforms by bapineuzumab was studied using a quantum mechanics and molecular mechanics (QM/MM) method. In this work, geometric optimisations were performed ...
Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin
(Sociedade Brasileira de Química, 2014-04)
trans-Desidrocrotonina (t-DCTN), um bioditerpeno do tipo 19-nor-clerodano isolado de Croton cajucara Benth, representa um dos clerodanos da atualidade com maiores índices de investigações científicas. Neste trabalho, uma ...
Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study
(2017-04-13)
NH3 adsorption with different coverages on single-walled armchair and zigzag ZnO nanotubes (ZnONT) has been studied via periodic computational simulations at the all-electron B3LYP level. In order to fully characterize the ...