The concept of an electrostatic motif on the surface of biological macromolecules as a definite topographical pattern of electrostatic potentials in three-dimensional space, provides a powerful tool for identification of functionally important regions on the surface of structurally related macromolecules. Using this approach, we identify a functional region common to cholinesterases (ChEs) and ...

The bioavailability of active compounds depends on their two main features: solubility and permeability. The experimental determination of these factors is rather cumbersome. The free enthalpies of salvation deltaG in water and chloroform, and the electrostatic potential surface around examined molecules were ab initio calculated by HF method for voriconazole, posaconazole and ravuconazole. The...

Pulsed energization of electrostatic precipitator (ESP) may represent one of the most promising solutions to comply with strict environmental regulation in case of high resistivity dust. Performs a parametric cost comparison between conventional and pulsed ESP with reference to four main industrial areas: electric power generation, cement manufacturing, iron and steel production, glass industry...

Electrostatic energies provide what is perhaps the most effective tool for structure-function correlation of biological molecules. This review considers the current state of simulations of electrostatic energies in macromolecules as well as the early developments of this field. We focus on the relationship between microscopic and macroscopic models, considering the convergence problems of the m...

To bind at an enzyme's active site, a ligand must diffuse or be transported to the enzyme's surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding process of both charged and nonpolar ligands. First, elect...

Methods of measurements of surface electric charges and potentials using electrostatic fieldmeters and voltmeters are discussed. The differences and similarities between those methods are presented. The AC-feedback voltmeter is also described as an unique method that combines advantages of both fieldmeters and voltmeters.

Many signaling events require the binding of cytoplasmic proteins to cell membranes by recognition of specific charged lipids, such as phosphoinositol-phosphates. As a model for a protein-membrane binding site, we consider one charged phosphoinositol phosphate (PtdIns(3)P) embedded in a phosphatidylcholine bilayer. As the protein-membrane binding is driven by electrostatic interactions, continu...

Because of Klein tunneling, electrostatic potentials are unable to confine Dirac electrons. We show that it is possible to confine massless Dirac fermions in a monolayer graphene sheet by inhomogeneous magnetic fields. This allows one to design mesoscopic structures in graphene by magnetic barriers, e.g., quantum dots or quantum point contacts.

We show that the positive electrostatic potentials and molecular quadrupole moments characteristic of π-acidic azines, which underlie the ability of these rings to bind anions above their centres, arise from the position of nuclear charges, not changes in the π-electron density distribution.

We present direct depletion potential measurements for a single colloidal sphere close to a wall in suspensions of charged colloidal rods. In contrast to earlier studies of purely entropic systems (Helden et al. Phys. Rev. Lett. 2003, 90, 048301), here electrostatic interactions are important. These enhance the depletion attraction and lead to repulsive parts in the interaction potentials, indi...