Abstract:
:The DFT:B3LYP (6-31G** basis set) method, including the hyperfine and spin-orbit couplings (HFC and SOC, respectively), is used to study the separation of two complementary trinucleotide sequences, (dC-dG-dA)-(dG-dC-dT), upon the action of two Mg(2+) cofactors (a simplified model). The computations reveal a crossing of the singlet (S) potential energy surface by the triplet (T) surface at two distinct points. Within the crossing region the T curve lies below the S curve. Adhering to the concept of the minimal energy path, one can assume that the T path is more favorable compared to that of the S path. The T path is not simple; it consists of two, T+ and T-, curves initially separated by the HFC and SOC. On reaching the second crossing point, both curves merge into the T0 state, which facilitates the T → S transfer. Totally, the process of the two trinucleotide separation (the first step of transcription) appears as the S → T → S symmetry conversion.
journal_name
Phys Bioljournal_title
Physical biologyauthors
Tulub AA,Stefanov VEdoi
10.1088/1478-3975/12/6/066017subject
Has Abstractpub_date
2015-12-10 00:00:00pages
066017issue
6eissn
1478-3967issn
1478-3975journal_volume
12pub_type
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