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Complementary DNA base interactions: Application of recently refined electrostatic interaction theory
Author(s) -
Stamatiadou Mary N.,
Swissler T. J.,
Rabinowitz James R.,
Rein Robert
Publication year - 1972
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1972.360110608
Subject(s) - multipole expansion , chemistry , cndo/2 , quadrupole , wave function , hydrogen bond , representation (politics) , chemical physics , computational chemistry , electrostatics , series (stratigraphy) , molecular physics , atomic physics , molecule , quantum mechanics , physics , paleontology , organic chemistry , politics , political science , law , biology
Electrostatic interactions between the DNA bases in the Watson‐Crick hydrogen bonding configuration are examined in both the molecular and the atomic multipole representation using three different methods of calculation: (a) CNDO wave functions and definitions of moments, (b) IEHT wave functions and division of two‐center densities and (c) IHET wave functions with equally divided overlap densities. It is shown that the inclusion in the interaction series of terms at least as high as the quadrupole‐quadrupole is required to quantitatively characterize the interactions. Convergence is more rapid with the atomic multipole representation and is unaffected by the type of assignment of formal charges. A quantitative approach to the problem of the role of electrostatic interactions in hydrogen bonding in DNA is thus provided, with obvious impact on the investigation of molecular recognition processes.