Effect of water continuum on the interaction energy of DNA base-· pairs: A Hartree-Fock self-consistent reaction field study
نویسندگان
چکیده
The stabil ity of several base-pairs has been calcul ated in water mediu m usi ng self-consistent reac tion fie ld theory (SCRF) in the framework of Hart ree-Fock (HF) theory formalism. T he nomenclature used by Sponer eta/. (J phys Chem, I 00( 1996) 1965) have bee n used fo r all the basepai rs in ves tigated in th is work. The bindi ng energy is fou nd to increase fo r TAH, GT2, GC I , GA4, and GG3 basepairs whereas, it decreases fo r GCWC, GCNEW, TARH , AC I , GT I. and TTl basepairs in solvent environment. The polarizing cavity around the base -pairs infl uences the pri mary electros tatic contri bu tion arising from dipole-dipole in terac tion and charge distribu tion.
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