TY - JOUR
T1 - Configurations of base‐pair complexes in solutions
AU - Egan, John T.
AU - Nir, Shlomo
AU - Rein, Robert
AU - MacElroy, Robert
PY - 1978
Y1 - 1978
N2 - A 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.
AB - A 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.
UR - http://www.scopus.com/inward/record.url?scp=84987057748&partnerID=8YFLogxK
U2 - 10.1002/qua.560140740
DO - 10.1002/qua.560140740
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AN - SCOPUS:84987057748
SN - 0020-7608
VL - 14
SP - 433
EP - 440
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 5 S
ER -