NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

the complexation of alkali metal cations by the water-soluble p-sulfonic acid calix(4)arenewas thermodynamically characterized using spectrophotometeric data which are consistentwith the formation of a 1:1 complex resulting from electrostatic interactions between thesulfonato groups and alkali metal cations. in this study, we determined the formationconstants (log k) of the complexes and have c...

we report herein the development of a highly sensitive colorimetric method for the detection of 4-hydroxy-2-mercapto-6-methylpyrimidine (mtu) which acts as an anti-thyroid drug utilizing citrate capped gold nanoparticles (au-nps). this thiol-containing molecule exhibits intriguing affinity with au-nps. the reactivity involves the displacement of the citrate shell by the thiolate shell followed ...

In this paper we study the electrostatic properties of "Janus" spheres with unequal charge densities on both hemispheres. We introduce a method to compare primitive-model Monte Carlo simulations of the ionic double layer with predictions of (mean-field) nonlinear Poisson-Boltzmann theory. We also derive practical Derjaguin Landau Verwey Overbeek (DLVO)-like expressions that describe the Janus-p...

effects of ?-cyclodextrin, ?cd, on refolding of lysozyme was investigated at ph 12 employing isothermal titration calorimetry (itc) at 300k in 30mm tris buffer solution. ?cd was employed as an anti-aggregation agent and the heats obtained for lysozyme+?cd interactions are reported and analyzed in terms of the extended solvation model. it was indicated that there are two sets of identical and no...