Evaluation of ab Initio Charge Determination Methods for Use in Continuum Solvation Calculations

• Published in: The journal of physical chemistry. B Vol. 107; no. 37; pp. 10261 - 10273
• Main Authors: Green, David F, Tidor, Bruce
• Format: Journal Article
• Language: English
• Published: American Chemical Society 18.09.2003

Application of continuum electrostatic calculations to molecular modeling requires an accurate description of molecular charge distributions, typically as partial atomic charges. While for some systems, such as biological macromolecules, sets of charges have been parametrized on the basis of experim...