A dopamine-imprinted polymer (MIP) was prepared in aqueous methanol solution at 60(o)C by free-radical cross-linking polymerization of methacrylic acid in the presence of ethylene glycol dimethacrylate as the cross-linker and dopamine hydrochloride as the template molecule. Its ability to isolate dopamine was evaluated as the basis of a solid phase extraction procedure and compared with that of...

The numerical accuracy of linear scaling semiempirical methods LocalSCF and MOZYME is analyzed in comparison to conventional matrix diagonalization with respect to a variety of molecular properties including conformational energy, dipole moment, atomic charges, and bond orders. Major semiempirical MNDO, AM1, PM3, and PM5 Hamiltonians were considered in the study. As the numerical tests demonstr...

A new general synthesis of all four isomers of monobromoindigo is outlined, the synthesis of 4-, 6and 7-bromoindigo being described for the Ðrst time. All four monobromoindigos as well as indigo and the historically important 6,6@-dibromoindigo (Tyrian purple) have been characterized by 1H NMR spectroscopy of their N,N@bis(triÑuoroacetyl) derivatives, by FT-IR and FT Raman spectroscopy, and by ...

BACKGROUND Electronic properties of amino acid side chains such as inductive and field effects have not been characterized in any detail. Quantum mechanics (QM) calculations and fundamental equations that account for substituent effects may provide insight into these important properties. PM3 analysis of electron distribution and polarizability was used to derive quantitative scales that descri...

The synthesis of the β-cyclodextrin/propiconazole nitrate inclusion complex and the advantages of the encapsulation of this drug were recently reported, but the experimental data only partially revealed the structure of the supramolecular complex due to the limitations in understanding the intermolecular association mechanism. The present work describes the equilibrium molecular geometries of β...

The structure-activity relationship of the cytotoxic activity of azulene and azulene derivatives was discussed, using theoretically calculated results. In order to clearly divide the azulenes into three groups according to their functional groups, the CC50, four different dipole moments (muG, muESP-G, muwand muESP-W) and heats of formation (deltaHf) of the azulenes [1-24] were separately calcul...

A three-dimensional quantitative structure activity relationship using the eigen value analysis (EVA) paradigm applied to 41 HIV-1 integrase inhibitors that inhibit integrase mediated cleavage (3'-processing step) and integration (3'-strand transfer step) in vitro was performed. The training set consisted of 35 molecules from five structurally diverse classes: salicylhydrazines, lichen acids, c...

The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (n<m)). Bulk values of these thermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study th...

A new but yet well proven way of making elliptically polarized dipole radiation from the BESSY II storage ring applicable to the SX700-type collimated plane-grating monochromator PM3 is described. It is shown that due to the limited vertical acceptance of the grating a simple use of vertical apertures is not possible in this case. Rather, deflecting the beam upwards or downwards by rotating the...

/ac-L i4[R h(S03)3(0 H 2)3](0H ) crystallizes in the rhombohedral space group R 3-C 34, Z = 1, in trigonal setting a = 807.7(2), c = 1339.0(3) pm, V = 756.6(2)-106 pm3, Z = 3. Rh is octahedrally coordinated by three facial S-bonded sulfite groups with R h -S = 222.6(1) pm and three aqua ligands with R h -O bonds R h -O = 217.5(3) pm, elongated by a /raos-influence. The average S -O bond length ...