Continuum electrostatics methods have become increasingly popular due to their ability to provide approximate descriptions of solvation energies and forces without expensive sampling required by explicit solvent models. In particular, the Poisson-Boltzmann equation (PBE) provides electrostatic potentials, solvation energies, and forces by modeling the solvent as a featureless, dielectric materi...

This article explores the impact of surface area, volume, curvature, and Lennard-Jones (LJ) potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean, and Gaussian curvatures of solvent-solute interfaces, and define a generalized Poisson-Boltzmann (GPB) equation with a smooth dielectric profile. Extensive ...

antimicrobial activity of the polar and nonpolar extracts of the roots and aerial parts of peucedanum ruthenicum m. bieb., johreniopsis seseloides (c. a. mey.) pimenov and cervaria cervariifolia (c. a. mey.) pimenov were examined against gram-positive and gram-negative bacteria. the polar extracts of the roots and aerial parts displayed no activity against bacteria, while the nonoplar extracts ...

Nonpolar nitride semiconductor materials containing a wide range of structural defects are studied. High quality InGaN quantum wells grown on bulk stacking fault (SF) -free GaN substrates show larger PL intensity and shorter PL lifetime with decreasing well width, indicating that the radiative lifetime is becoming smaller as the well narrows, consistent with the theoretically predicted increase...

Globular proteins fold by minimizing the nonpolar surface that is exposed to water, while simultaneously providing hydrogen-bonding interactions for buried backbone groups, usually in the form of secondary structures such as alpha-helices, beta-sheets, and tight turns. A primary thermodynamic driving force for the formation of globular structure is thus the sequestration of nonpolar groups, but...

In recent discussions of protein structure and reactions, much attention has been paid to hydrophobic bonds, i.e. interactions involving nonpolar amino acid side chains of proteins (l-5). The relative number of amino acids with nonpolar side chains is large in most proteins, amounting to 35 to 50% of the total number of residues; as a consequence, the contribution of hydrophobic bonds to the st...

BACKGROUND The state of the art of passive water sampling of (nonpolar) organic contaminants is presented. Its suitability for regulatory monitoring is discussed, with an emphasis on the information yielded by passive sampling devices (PSDs), their relevance and associated uncertainties. Almost all persistent organic pollutants (POPs) targeted by the Stockholm Convention are nonpolar or weakly ...