Core -shell potential -derived charges: A detailed analysis for pharmaceutical materials science
Abstract
A potential-derived charge model was developed using the core-shell formalism to improve upon atomic point charge models. The core-shell implementation utilizes static point charges on the atomic cores and variable point charges for the atomic shells independently placed at variable displacements from the cores to represent a molecule's charge distribution. The model was developed with a criterion to optimize the description of a molecule's electrostatic potential based upon a quantum mechanics reference. A method was also developed to allow for the statistical analysis of one charge model to another. The core-shell model was found to quantitatively improve upon atomic point charge models in reproducing the gas-phase quantum mechanics molecular electrostatic potential and the experimental crystal lattice structure. The results were quantitatively similar to existing site-charge based models with the benefit of a fully automated methodology for obtaining the additional electrostatic parameters associated with shell charges.
Degree
Ph.D.
Advisors
Morris, Purdue University.
Subject Area
Pharmacology
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