The pKa of a compound directly influences its biopharmaceutical profile. This article
describes the development of a method for estimating pKa values for a number of nitrogen …

The electronic properties of small molecules can be calculated quickly and with a
reasonable degree of accuracy using semiempirical QM methods. In this study a set of QM …

A number of different methods have been proposed for assigning partial charges to the
atoms of a molecule, including both quantum chemical and empirical schemes. A …

The acid dissociation (ionization) constant p K a is one of the fundamental properties of
organic molecules. We have evaluated different computational strategies and models to …

Previous theoretical studies (Gross and Seybold, Int J Quantum Chem 2000, 80, 1107;
Gross et al., J Org Chem 2001, 66, 6919; Gross et al., Int J Quantum Chem 2002, 90, 445) …

The performance of four frequently employed population analysis methods is assessed by
comparisons with experimentally derived properties of monosubstituted benzene …

The p K a values of 211 discovery (druglike) compounds were determined experimentally
using capillary electrophoresis coupled with ultraviolet spectroscopy and a novel fitting …

Derivation of quantitative structure-activity relationshipsbetween pharmacological potencies
and the electronic structure of molecules may often result in chance correlations, because of …

Hammett constants describe the electronic donating or withdrawing capabilities of a given
substituent. Since Hammett constants represent information of an electronic nature, their …

Software has been developed to locate and determine accurately all the Molecular
Electrostatic Potential (MEP) minima of a molecule and to plot the MEP maps corresponding …