Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing mo...

the interaction between benzo-15-crown-5 (b15c5), dibenzo-18-crown-6 (db18c6), dibenzyl-daza-18crown-6 (dbzda18c6), n-phenyl-aza-15-crown-5 (npha15c5) and dibenzopyridine-18-crown-6 (dbpy18c6) with π-acceptor 2,3-dichloro-5,6-dicyanobenzoquinone (ddq) in chloroform solution was studied spectrophotometrically. the interaction of b15c5-ddq and db18c6-ddq caused the formation of 1:1 charge transfe...

An improved M.I.T. bag model with hyper central interaction is used to calculate the charge radius for proton containing u and d quarks. We present a theoretical approach to the internal structure of three-body hyper central interacting quarks in a proton, in which we take proton as a bag. We discuss a few of results obtained using a six-dimension potential, which is attractive for small separa...

abstractinteraction of ni complex(salen= n, n´-ethylene bis(salicylideneimine)) with hen egg-white lysozyme (hewl) was studied by absorption spectroscopy, competitive binding study and thermal denaturation study. the protein binding affinity of ni complex was found to be (3.0×103m−1). the binding plot obtained from the absorption titration data gives a binding constant of 2.4 (± 0.3)×103 m-1. i...

the complex formed as a consequence of the interaction between the electron-acceptor p-chloranilic acid and an electron donor tamoxifen citrate was employed in the assay of the drug in pure powder and tablets. chloranilic acid was found to form a charge-transfer complex in a 1:1 stoichiometric ratio, with tamoxifen citrate. the wavelength of maximum absorption for the complex was found to be 55...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...