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Potential derived point charge model study of electrostatic interaction energies in some complexes of water with uracil, thymine, and cytosine
Author(s) -
Ray Naba K.,
Bolis Giorgio,
Shibata Masayuki,
Rein Robert
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260727
Subject(s) - uracil , thymine , multipole expansion , cytosine , chemistry , point particle , nucleic acid , moment (physics) , computational chemistry , wave function , atomic physics , physics , quantum mechanics , dna , biochemistry
Potential derived ( PD ) point charges and segmental multipole moments are calculated for water, uracil, thymine, and cytosine using STO ‐3G quality wave functions. The PD point charges are used to estimate the electrostatic interaction energies for a series of complexes of water with these nucleic acid bases. It is shown here that the results obtained using simple PD charge model is very similar to those obtained from more elaborate segmental multipole moment analysis.