Topography-driven electrostatic charge models for molecules

✍ Scribed by Shridhar R. Gadre; Indira H. Shrivastava

• Book ID: 103030883
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 658 KB
• Volume: 204
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)90021-r

✦ Synopsis

A new method has been proposed for the generation of charge models for use in molecular interactlon studies. These modeIS have been developed so as to reproduce the essential topographical features of the corresponding ab initio molecular electrostatic potential. This has been achieved via the fitting of variable parameters in the model, such as point charges and their location, as well as the charge on the diffuse "floating" Gaussian, its exponent and center. Test applications to Ha0 and NH3 are reported.