Calculation of the Effects of Hydration and Divalent Metal Ions on Nucleotide Base Pairs: Single G–C and Poly(G–C)
作者： B. F. Rozsnyai , J. Ladik
DOI: 10.1063/1.1672850
关键词: Electronic band structure 、 Base pair 、 Computational chemistry 、 Polymer 、 Ab initio quantum chemistry methods 、 Crystallography 、 Molecule 、 Ion 、 Nucleotide 、 Wave function 、 Chemistry 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: SCF calculations have been carried out for the electronic energy levels and wavefunctions of single G–C poly(G–C) in presence a neutral water molecule or Mg1+ ion. The Pariser‐ Parr–Pople (P–P–P) approximation was used base pair, its equivalent, semiempirical SCF–LCAO–crystal‐orbital (CO) approximation, polymer. Energy bands are presented four different cases. According to results, Mg2+ ion very strongly changes band structure poly(G–C). probable consequences this on conductive properties DNA possibility ab initio periodic models discussed.
harvard.edu
scitation.org
aip.org
sci-hub.se 参考文章(16)
Bernard Pullman, Alberte Pullman, Quantum-Mechanical Investigations of the Electronic Structure of Nucleic Acids and Their Constituents Progress in Nucleic Acid Research and Molecular Biology. ,vol. 9, pp. 327- 402 ,(1969) , 10.1016/S0079-6603(08)60772-2
Per-Olov Löwdin, Quantum Genetics and the Aperiodic Solid. Some Aspects on the Biological Problems of Heredity, Mutations, Aging, and Tumors in View of the Quantum Theory of the DNA Molecule Advances in Quantum Chemistry. ,vol. 2, pp. 213- 360 ,(1966) , 10.1016/S0065-3276(08)60076-3
R. Langridge, D.A. Marvin, W.E. Seeds, H.R. Wilson, C.W. Hooper, M.H.F. Wilkins, L.D. Hamilton, The molecular configuration of deoxyribonucleic acid Journal of Molecular Biology. ,vol. 2, pp. 38- IN12 ,(1960) , 10.1016/S0022-2836(60)80005-8
Robert Rein, Frank E. Harris, Studies of Hydrogen‐Bonded Systems. I. The Electronic Structure and the Double Well Potential of the N–H···N Hydrogen Bond of the Guanine—Cytosine Base Pair Journal of Chemical Physics. ,vol. 41, pp. 3393- 3401 ,(1964) , 10.1063/1.1725737
B. F. Rozsnyai, F. Martino, J. Ladik, Calculation of the Energy Band Structures of Complicated Periodic DNA Models in the Semiempirical SCF–LCAO–Crystal‐Orbital Approximation The Journal of Chemical Physics. ,vol. 52, pp. 5708- 5711 ,(1970) , 10.1063/1.1672849
Ping-Yao Cheng, Deanna S. Honbo, Jean Rozsnyai, Mercuric complex of guanosine 5'-monophosphate Biochemistry. ,vol. 8, pp. 4470- 4476 ,(1969) , 10.1021/BI00839A037
G. Del Re, J. Ladik, G. Biczó, Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case Physical Review. ,vol. 155, pp. 997- 1003 ,(1967) , 10.1103/PHYSREV.155.997
Jean Marie André, Self‐Consistent Field Theory for the Electronic Structure of Polymers The Journal of Chemical Physics. ,vol. 50, pp. 1536- 1542 ,(1969) , 10.1063/1.1671239
J. Ladik, K. Appel, Pariser-parr-pople calculations on different DNA constituents Theoretical Chemistry Accounts. ,vol. 4, pp. 132- 144 ,(1966) , 10.1007/BF01007288
Gunther L. Eichhorn, Yong Ae. Shin, Interaction of metal ions with polynucleotides and related compounds. XII. The relative effect of various metal ions on DNA helicity Journal of the American Chemical Society. ,vol. 90, pp. 7323- 7328 ,(1968) , 10.1021/JA01028A024