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Optimized monopole expansions for the representation of the electrostatic properties of the nucleic acids
Author(s) -
Lavery Richard,
Zakrzewska Krystyna,
Pullman Alberte
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050414
Subject(s) - nucleic acid , multipole expansion , magnetic monopole , computational chemistry , redistribution (election) , ab initio , dna , rna , chemistry , physics , chemical physics , quantum mechanics , biochemistry , politics , political science , law , gene
Optimized monopole expansions for the subunits of the nucleic acids are developed by a reparametrizatio of the Hückel–Del Re procedure designed to reproduce closely the electrostatic properties obtained with precise overlap multipole expansions. It is shown that satisfactory values of both potential and field may be obtained for different DNA conformations and for a transfer RNA. The charge redistribution occuring between the subunits upon forming the nucleic acids is also investigated by ab initio calculations and accounted for in developing the new parametrization.