Surfactant molecules are used as interesting tools to study the structure, function and stability of proteins. Protonation states of amino acids may be changed in the presence of surfactants. In this work, using experimental observations and molecular dynamic simulation, the effects of sodium dodecyl sulfate on the acid dissociation constants of tryptophan was examined. The acid–base equilibriu...

The site-specific basicities of imatinib (Gleevec, a new signal transduction inhibitor drug of chronic myeloid leukemia) and two of its fragment compounds were quantitated in terms of protonation macroconstants, microconstants, and group constants by NMR-pH and pH-potentiometric titrations. Sequential protonation of imatinib follows the N(34), N(11), N(31), N(13) order, in which N(11) and N(31)...

The acid-base equilibrium of lorazepam was studied by means of potentiometry andmultiwavelengths spectrophotometry. The stoichiometric equilibrium constants were determinedat 25 °C and constant ionic strength 0.1 mol L-1 (NaCl). The acidity constants pK1=1.58±0.05and pK2=11.67±0.07 were found by potentiometry, and pK1=1.54±0.02 and pK2=11.61±0.03 bymulti-wavelengths spectrophotometry. Potentiom...

Interactions of certain amino acids with some metal ions have significant consequences in biological systems. Metal ions can act as co-factors in the regulation of enzymatic reactions. Interactions of metal ions with amino acid side chains or with different organic complexes is also essential for many biological events. In this study, the stability constants of 1 : 1 : 1 ternary complexes of Cu...

surfactant molecules are used as interesting tools to study the structure, function and stability of proteins. protonation states of amino acids may be changed in the presence of surfactants. in this work, using experimental observations and molecular dynamic simulation, the effects of sodium dodecyl sulfate on the acid dissociation constants of tryptophan was examined. the acid–base equilibriu...

The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model...

The complexation reactions between 4-(2-pyridy1azo)-resorcinol and Cd ,H g and Pb io ns have been investigated in acetonitrile-dimethyEomamide mixtures at various temperatures using a spectrophotometric technique. The stoichiometry and the formation constants of the complexes formed in solution were calculated by computer refinement of absorbance-mole ratio data using nonlinear least-square ...