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Some improvements in DNA interaction calculationsCalculations 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.
Document ID
19750058754
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Egan, J. T.
Swissler, T. J.
Rein, R.
(Roswell Park Memorial Institute; New York, State University Buffalo, N.Y., United States)
Date Acquired
August 8, 2013
Publication Date
January 1, 1974
Subject Category
Chemistry And Materials (General)
Accession Number
75A42826
Funding Number(s)
CONTRACT_GRANT: NGR-33-015-002
Distribution Limits
Public
Copyright
Other

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