The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

Ram Vanam M.S., Indiana University, December 2004. Electrostatic modeling of protein aggregation. Research Advisor: Paul L. Dubin Electrostatic modeling was done with Delphi of insight II to explain and predict protein aggregation, measured here for β-lactoglobulin and insulin using turbidimetry and stopped flow spectrophotometry. The initial rate of aggregation of β-Lactoglobulin was studied b...

A two-dimensional isothermal collisional drift-wave turbulence model including magnetic fluctuations is studied numerically. The model has as limits the electrostatic collisional drift-wave and two-dimensional magnetohydrodynamic systems. The electromagnetic and electrostatic regimes for thermal gradient-driven ~drift-wave! turbulence are decided by the parameter b̂5(4pnT/B)(Ls /Ln ), where Ls a...

After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic potential reflects the contributions of both the nuclei and the electrons, it cannot be assumed that negative potentials correspond to “electron-ric...

STING and Java Protein Dossier provide a collection of physical-chemical parameters, describing protein structure, stability, function, and interaction, considered one of the most comprehensive among the available protein databases of similar type. Particular attention in STING is paid to the electrostatic potential. It makes use of DelPhi, a well-known tool that calculates this physical-chemic...

The number of allowed configurations of a polymer is reduced by the presence of a repulsive surface resulting in an entropic force between them. We develop a method to calculate the entropic force, and detailed pressure distribution, for long ideal polymers near a scale-free repulsive surface. For infinite polymers the monomer density is related to the electrostatic potential near a conducting ...

Water binding to several Mg(2+) chelates, ethylenediamine, ethylenediamine-N,N'-diacetate, porphyrin, chlorophyll a and bacteriochlorophyll a, to form five- and six-coordinate complexes is studied by means of density functional theory. The results obtained for magnesium chelates are compared with the properties of the respective aqua complexes and the influence of the permittivity of environmen...

Imaging ellipsometry was combined with electrochemical methods for studying electrostatic interactions of protein and solid surfaces. The potential of zero charge for gold-coated silicon wafer/solution interfaces wad determined by AC impedance method. The potential of the gold-coated silicon wafer was controlled at the potential of zero charge, and the adsorption of fibrinogen on the potential-...

synthesis and characterization of two functionalized gold nanoparticles by using of two poly functional amino acids (l-arginine and l-aspartic acid) are reported. the gold nanoparticles were reduced by sodium citrate and functionalized with l-arginine at the ph of 7 and 11 and l-aspartic acid at the ph of 7. transmission electron microscopy, uv-vis spectroscopy, dynamic light scattering, zeta p...