Calculation of electrostatic potential maps and atomic charges for large molecules

Tasi, Gyula and Pálinkó, István and Nyerges, L. (1993) Calculation of electrostatic potential maps and atomic charges for large molecules. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 33 (3). pp. 296-299. ISSN 0095-2338

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Abstract

For nucleotide bases and their derivatives, the atomic charges calculated by the extended Mulliken population analysis within the NDDO approximation reproduce excellently the quantum chemical electrostatic potential field outside the molecular van der Waals surface. It follows that in the case of nucleic acids we have a fast and reliable method for the calculation of molecular electrostatic potential maps and atomic charges.

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