CALCULATION OF ELECTROSTATIC POTENTIAL MAPS AND ATOMIC CHARGES FOR LARGE MOLECULES

Authors
TASI G PALINKO I NYERGES L FEJES P FORSTER H
Citation
G. Tasi et al., CALCULATION OF ELECTROSTATIC POTENTIAL MAPS AND ATOMIC CHARGES FOR LARGE MOLECULES, Journal of chemical information and computer sciences, 33(3), 1993, pp. 296-299
Citations number
25
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Applications & Cybernetics",Chemistry
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
33
Issue
3
Year of publication
1993
Pages
296 - 299
Database
ISI
SICI code
0095-2338(1993)33:3<296:COEPMA>2.0.ZU;2-R
Abstract
For nucleotide bases and their derivatives, the atomic charges calcula ted by the extended Mulliken population analysis within the NDDO appro ximation reproduce excellently the quantum chemical electrostatic pote ntial field outside the molecular van der Waals surface. It follows th at in the case of nucleic acids we have a fast and reliable method for the calculation of molecular electrostatic potential maps and atomic charges.