DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dim

• Rengifo, Emerson ^[1] ; Murillo, Gustavo ^[1]
  1. [1] Universidad del Valle (Colombia)

     Universidad del Valle (Colombia)

     Colombia

     
• Localización: Revista de Ciencias Universidad del Valle, ISSN-e 2248-4000, ISSN 0121-1935, Nº. 16, 2012, págs. 117-122
• Idioma: español
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• Resumen

  • Calculations of the electronic structure of a stacked dimmer sequence from the D(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum level of theory that yields a reliable description for these systems, the basis sets 6-31g*, 6-31g*+BSSE, 6-311g*, 6-311g**, 6-311++g** along with the B3LYP and PBE0 exchange-correlation functionals were employed. These results are then used to implement a one dimensional model of long stacked systems to obtain a new semiempirical method that can be employed at low computational cost.