Simulation of DNA conformation possibilities by means of nonbonded interaction energy calculations of complementary dinucleoside phosphate complexes.

Nonbonded interaction energy calculations were performed for complementary deoxydinucleoside phosphate complexes dApdA with dUpdU and dUpdA with dUpdA. All dihedral and bond angles but nitrogen base angles were the variables in minimization of energy. Complex conformations resembling A- and B-family double-helical conformations were recieved as a result of calculations when intramolecular interaction energy approach minima. Dihedral angles of …