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Configurations of base-pair complexes in solutionsA theoretical search for the most stable conformations (i.e., stacked or hydrogen bonded) of the base pairs A-U and G-C in water, CCl4, and CHCl3 solutions is presented. The calculations of free energies indicate a significant role of the solvent in determining the conformations of the base-pair complexes. The application of the continuum method yields preferred conformations in good agreement with experiment. Results of the calculations with this method emphasize the importance of both the electrostatic interactions between the two bases in a complex, and the dipolar interaction of the complex with the entire medium. In calculations with the solvation shell method, the last term, i.e., dipolar interaction of the complex with the entire medium, was added. With this modification the prediction of the solvation shell model agrees both with the continuum model and with experiment, i.e., in water the stacked conformation of the bases is preferred.
Document ID
19790042357
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Egan, J. T.
(NASA Ames Research Center Moffett Field, Calif.; New York, State University, Buffalo, N.Y., United States)
Nir, S.
(NASA Ames Research Center Moffett Field, CA, United States)
Rein, R.
(Roswell Park Memorial Institute Buffalo, N.Y., United States)
Macelroy, R.
(NASA Ames Research Center Moffett Field, Calif., United States)
Date Acquired
August 9, 2013
Publication Date
January 1, 1978
Subject Category
Chemistry And Materials (General)
Accession Number
79A26370
Funding Number(s)
CONTRACT_GRANT: NSG-7305
CONTRACT_GRANT: NIH-GM-23850-01
CONTRACT_GRANT: NCA2-OR635-701
Distribution Limits
Public
Copyright
Other

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