Background: Electrostatic interactions are one of the forces guiding binding molecules to proteins. The assessment this interaction through computational approaches makes it possible evaluate energy protein-drug complexes. Objective: Our purpose here is review some methods used calculate electrostatic complexes and explore capacity these for generation new tools drug discovery using abstraction...

     The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...

A quantum chemical investigation was carried out to study the properties of intermolecular F•••F, Br•••Br and Br•••O interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (BFNB). This system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. We found that fluorine atoms have weak ...

Electrostatic interactions play a key role in the coupling of electron and proton transfer in membrane protein complexes during the conversion of the energy stored in sunlight or reduced substrates into biochemical energy via a transmembrane electrochemical proton potential. Principles of charge stabilization within membrane proteins are reviewed and discussed for photosynthetic reaction center...

This work concerns electrostatic properties of an ionic solution with multiple ionic species of possibly different ionic sizes. Such properties are described by the minimization of an electrostatic free-energy functional of ionic concentrations. Bounds are obtained for ionic concentrations with low electrostatic free energies. Such bounds are used to show that there exists a unique set of equil...

Electrospray was employed upstream of an electrostatic precipitator (ESP) to enhance the collection efficiency of monodisperse nanometer-sized particles. The electrospray of deionized water produced water droplets with a size range from several tens to several hundreds μm. The visible combined effect of the ESP with the electrospray was found for the collection of particles larger than about 20...