Effective atomic charges in alanine dipeptide

✍ Scribed by Ridard, J.; L�vy, B.

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 186 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19990415)20:5<473::aid-jcc1>3.0.co;2-8

✦ Synopsis

A new set of effective atomic charges of different conformers of alanine dipeptide is presented. These charges are obtained by fitting the electrostatic potential resulting from the ab initio SCF wave function of the system obtained in a 6-31G basis set. A specific fit procedure is used providing charges weakly dependent on the fit points as well as on the geometry of the molecule. It is shown that these charges retain a reasonable chemical meaning.