Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...

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...

Insecticide resistance poses a significant and increasing threat to the control of malaria and other mosquito-borne diseases. We present a novel method of insecticide application based on netting treated with an electrostatic coating that binds insecticidal particles through polarity. Electrostatic netting can hold small amounts of insecticides effectively and results in enhanced bioavailabilit...

Various experiments have suggested that the S4 segment in voltage-dependent Na(+) and K(+) channels is in contact with a solvent-accessible cavity. We explore the consequences of the existence of such a cavity through the electrostatic effects on the gating currents of Shaker K(+) channels under conditions of reduced ionic strength S. We observe that approximately 10-fold reductions of intracel...

e-2-arylmethylen-1- tetralones and e-3-phenylme thylene chromanone-4-ones and their derivatives closely related to flavonoids belong to the plant secondary metabolites most investigated recently.the class of flavonoids is an enormous class of plant secondary metabolites having so different pharmacological effects as inhibition of nitric oxide synthasecancer preventive effect or potential impact...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...

Electrostatic precipitators (ESP) and fabric filters (FF) are the main air pollution control equipment utilized to clean dust laden fumes from utility boilers. The choice among these systems depends on specific site conditions such as dust characteristics, required efficiency, gas flowrate and temperature. ESP are generally characterized by higher capital investments and lower operating charges...

Calculation of the electrostatic potential of protein-protein complexes has led to the general assertion that protein-protein interfaces display "charge complementarity" and "electrostatic complementarity". In this study, quantitative measures for these two terms are developed and used to investigate protein-protein interfaces in a rigorous manner. Charge complementarity (CC) was defined using ...

In this paper static and dynamic responses of a fixed-fixed microbeam to electrostatic force and mechanical shock for different cases have been studied. The governing equations whose solution holds the answer to all our questions about the mechanical behavior is the nonlinear elasto-electrostatic equations. Due to the nonlinearity and complexity of the derived equations analytical solution are ...