The electronic structure of DNA related periodic polymers

Results of ab initio LCAO Hartree–Fock crystal orbital calculations using a minimal atomic basis set are reported for the single stranded periodic B‐DNA models of cytosine, thymine, adenine, and guanine stacks and two polynucleotides with adenosine and thymidine as repeating unit, respectively. Further, the energy band structures of two poly(base pairs), poly(adenine–thymine), and poly(guanine–cytosine), representing a simple model of the B‐DNA double helix are discussed.

[1]  Enrico Clementi,et al.  A program to introduce local symmetry in AB-initio computations of molecules: IBMOL-7 , 1984 .

[2]  E. Clementi,et al.  Simulations of the solvent structure for macromolecules. III. Determination of the Na+ counter ion structure , 1982, Biopolymers.

[3]  C. Hamann.  Elektronische Eigenschaften von Molekülkristallen , 1977 .

[4]  Ivan I. Ukrainski.  Energy band structure of polymer chains with screw axes of symmetry , 1975 .

[5]  J. Ladik,et al.  Electronic Structure of Polymers and Molecular Crystals , 1975 .

[6]  B. Pullman.  Environmental Effects on Molecular Structure and Properties , 1975 .

[7]  Enrico Clementi,et al.  Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine–Cytosine Pair and in the Dimeric Form of Formic Acid , 1971 .

[8]  Enrico Clementi,et al.  Study of the electronic structure of molecules. X , 1969 .

[9]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals , 1969 .

[10]  Jean-Marie André,et al.  L'Étude Théorique des Systèmes Périodiques. II. La MéthodeLCAOSCFCO: LA MÉTHODELCAOSCFCO-II , 1967 .

[11]  G. Del Re,et al.  Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case , 1967 .

[12]  R. Rein,et al.  Semiempirical SCF—LCAO—MO Calculation of the Electronic Structure of the Guanine—Cytosine Base Pair: Possible Interpretation of the Mutagenic Effect of Radiation , 1964 .