Correlation between the dynamics of hydrogen bonds and the local density reorganization in the protein hydration layer

An atomistic molecular dynamics simulation of the protein villin headpiece subdomain or HP-36 has been carried out with explicit water to explore the microscopic inhomogeneity of local density reorganization of the hydration layers of the three alpha-helical segments of the protein. The density reorganization of the hydration layer of helix-3 is found to occur faster than that for the hydration layers of the other two helices. It is noticed that such inhomogeneous density reorganization at the surface of different secondary structures exhibits excellent correlation with the microscopic dynamics of hydrogen bonds between the protein residues and the hydration water. Further, it is observed that the reorientation of water molecules involved in the formation and breaking of protein-water or water-water hydrogen bonds plays an important role in determining the dynamics of local density of the hydration layer. The faster density reorganization of the hydration layer of helix-3 is also consistent with the functionality of HP-36, as helix-3 contains several active site residues.     

Low-frequency vibrational spectrum of water in the hydration layer of a protein: a molecular dynamics simulation study

An atomistic molecular dynamics simulation has been carried out to understand the low-frequency intermolecular vibrational spectrum of water present in the hydration layer of the protein villin headpiece subdomain or HP-36. An attempt is made to explore how the heterogeneous rigidity of the hydration layers of different segments (three alpha helices) of the protein, strength of the protein-water hydrogen bonds, and their differential relaxation behavior influence the distribution of the intermolecular vibrational density of states of water in the hydration layers. The calculations revealed that compared to bulk water these bands are nonuniformly blue-shifted for water near the helices, the extent of shifts being more pronounced for water molecules hydrogen bonded to the protein residues. It is further noticed that the larger blue shift observed for the water molecules hydrogen bonded to helix 2 residues correlates excellently with the slowest structural relaxation of these hydrogen bonds. These results can be verified by suitable experimental measurements.     

Frequency Dependent Conductivity of Thin ZnO Films Prepared by R.F. Sputtering Technique

AC conductivity of different thin zinc oxide films measured in the frequency range of 10 Hz to 2 MHz in the temperature interval of 300 K to 575 K is reported. ZnO films were prepared by reactive r.f. magnetron sputtering from ZnO target. The experimental data reveal that a.c. conductivity is proportional to ^s . The value of s was found to be temperature dependent, decreases with increasing temperature. These observations suggest that correlated barrier hopping model is the most likely mechanism. The temperature dependence of a.c. Conductivity is expressed in power law form as () T ⁿ . The temperature exponent n is found to be increasing with increasing temperature and decreasing frequency in accordance with the narrow band limit. At high temperature the conductivity variation with frequency is comparatively small. The polaron binding energy (W _m), the height of Coulomb barrier (W) and the characteristic relaxation time (₀) have been calculated. The values of W _m and W increase as the thickness decreases whereas the values of ₀ decrease with decreasing thickness.     

Transition‐Metal Chemistry of Alkaline‐Earth Elements: The Trisbenzene Complexes M(Bz)3 (M=Sr,Ba)

We report the synthesis and spectroscopic identification of the trisbenzene complexes of strontium and barium M(Bz)₃ (M=Sr, Ba) in low‐temperature Ne matrix. Both complexes are characterized by a D₃ symmetric structure involving three equivalent η⁶‐bound benzene ligands and a closed‐shell singlet electronic ground state. The analysis of the electronic structure shows that the complexes exhibit metal–ligand bonds that are typical for transition metal compounds. The chemical bonds can be explained in terms of weak donation from the π MOs of benzene ligands into the vacant (n?1)d AOs of M and strong backdonation from the occupied (n?1)d AO of M into vacant π* MOs of benzene ligands. The metals in these 20‐electron complexes have 18 effective valence electrons, and, thus, fulfill the 18‐electron rule if only the metal–ligand bonding electrons are counted. The results suggest that the heavier alkaline earth atoms exhibit the full bonding scenario of transition metals.     

Multiplicity distribution and spectra of negatively charged hadrons in Au+Au collisions at square root of (sNN) = 130 GeV

The minimum-bias multiplicity distribution and the transverse momentum and pseudorapidity distributions for central collisions have been measured for negative hadrons ( h(-)) in Au+Au interactions at square root of ([s(NN)]) = 130 GeV. The multiplicity density at midrapidity for the 5% most central interactions is dN(h(-))/d(eta)/(eta = 0) = 280+/-1(stat)+/-20(syst), an increase per participant of 38% relative to pp collisions at the same energy. The mean transverse momentum is 0.508+/-0.012 GeV/c and is larger than in central Pb+Pb collisions at lower energies. The scaling of the h(-) yield per participant is a strong function of p( perpendicular). The pseudorapidity distribution is almost constant within /eta/<1.     

Development of cholesterol biosensor based on immobilized cholesterol esterase and cholesterol oxidase on oxygen electrode for the determination of total cholesterol in food samples

The development of a cholesterol biosensor by co-immobilization of cholesterol esterase (ChEt) and cholesterol oxidase (ChOX) on oxygen electrode is described. The electrode consists of gold cathode and Ag/AgCl anode. The enzymes were immobilized by cross-linking with glutaraldehyde and Bovine Serum Albumin (BSA). The immobilized enzymatic membrane was attached to the tip of the electrode by a push cap system. The optimum pH and temperature of the sensor was determined, these are 6 and 25 degrees C respectively. The developed sensor was calibrated from 1-75 mg/dl of cholesterol palmiate and found linear in the range of 2-50 mg/dL. The calibration curve was drawn with V(i) (ppm/min)(initial velocity) vs different concentrations of cholesterol palmiate (mg/dL). The application of the sensor to determine the total cholesterol in different real food samples such as egg, meat was investigated. The immobilized enzymatic layer can be reused over 30 times and the stability of the enzymatic layer was studied up to 9 weeks.     

Folate-decorated succinylchitosan nanoparticles conjugated with doxorubicin for targeted drug delivery

Amphiphilic biodegradable succinylchitosan nanoparticles modified with folic acid are described that act as an emulsifier to form nanoparticles. Their molecular structures and physicochemical as well as self‐assembly properties are characterized by means of FT‐IR, ¹H NMR, FESEM, DLS, and TEM. The nanoparticles are 60–80 nm in size and are not toxic in vitro. They are immobilized with the cytostatic drug doxorubicin. Specific transport of doxorubicin by the nanoparticles into the folate‐receptor‐overexpressing cancer cells and its biological activity as well as in vitro release are demonstrated. It is shown that under acidic condition more drug is released. The nanoparticles can thus not only specifically deliver doxorubicin to its target, but also release the drug depending on the pH.

     

Spectrophotometric determination of vanadium(v) and its application to vanadium steels containing chromium, molybdenum, tungsten and manganese

A newly synthesized reagent, N-o-toluoyl-N-o-tolylhydroxylamine is used in a sensitive and selective spectrophotometric method for determination of vanadium(V). The method has been successfully applied to vanadium determination in Mn-Mo-Cr-V steels. The system in 2-6M hydrochloric acid medium obeys Beer's law at 510 nm in the range of vanadium concentration from 0.5 to 10.0 mug ml .     

Three-pion interferometry results from central Pb+Pb collisions at 158A GeV/c

Three-particle correlations have been measured for identified pi(-) from central 158A GeV Pb+Pb collisions by the WA98 experiment at CERN. A substantial contribution of the genuine three-body correlation has been found as expected for a mainly chaotic and symmetric source.