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Some improvements in DNA interaction calculations
Author(s) -
Egan John T.,
Swissler Thomas J.,
Rein Robert
Publication year - 2009
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.560080712
Subject(s) - multipole expansion , polarization (electrochemistry) , stacking , interaction energy , chemistry , electrostatics , molecular physics , atomic physics , binding energy , physics , quantum mechanics , molecule , organic chemistry
Calculations are made on specific DNA‐type complexes using refined expressions for electrostatic and polarization energies. Dispersion and repulsive terms are included in the evaluation of the total interaction energy. It is shown that the expansion of the electrostatic potential to include multipole moments up to octopole is necessary to achieve convergence of first‐order energies. Polarization energies are not as sensitive to this expansion. The calculations also support the usefulness of the hard sphere model for DNA hydrogen bonds and indicate how stacking interactions are influenced by second‐order energies.