BACKGROUND Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinformatics, as they are informative descriptors that can be utilised in pharmacophore design, virtual screening, similarity searches etc. Especially conformationally-dependent charge...

: The acid dissociation constant p Ka is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p Ka prediction. We have evaluated the p Ka prediction capabilities of QSPR models based on empirical atomic charges calculated by the Electronegativity Equalization Method (EEM). Specifically, we collected 18 EEM parameter sets created...

Abstract There is hardly a generic connection between the partial atomic charges, useful concept in chemistry, and “fractionalization” of electron accomplished under extreme experimental conditions solid samples. Nonetheless, there relationship on philosophical level. no information who first introduced charges chemistry. In contrast, physicists whose experiment turned into excitations carrying...

Ž . ABSTRACT: Bond-charge increments BCIs are additive parameters used to assign atomic charges for the MMFF force field. BCI parameters are classified parsimoniously according to two atom types and the bond order. We show how BCIs may be fitted rapidly by linear least squares to the calculated ab initio Ž . electrostatic potential ESP or to the electrostatic field. When applied simultaneously ...

The paper by Frolov and Wardlaw [1] that motivated this Comment (“the PRA paper”) is one of a series of contributions [1–4] taking the viewpoint that their electronic-energy computations on small atomic systems provide a basis for study of the so-called 1/Z expansion, i.e., an expansion that describes the nonrelativistic energies (in Hartree units) of the members of an atomic isoelectronic seri...

Kelvin probe force spectroscopy was used to characterize the charge distribution of individual molecules with polar bonds. Whereas this technique represents the charge distribution with moderate resolution for large tip-molecule separations, it fails for short distances. Here, we introduce a novel local force spectroscopy technique which allows one to better disentangle electrostatic from other...