Three-dimensional crystal orbital calculations on mononucleotide crystallohydrates. I. Sodium mononucleotide crystallohydrates

Abstract

rnCrystal-orbital calculations on the three-dimensional disodium deoxyguanosine-5'-monophosphate tetrahydrate, disodium uridine-3'-monophosphate tetrahydrate, monosodium monoprotonated deoxyadenosine-5' monophosphate hexahydrate, and disodium deoxycytidine-5'-monophosphate heptahydrate crystallohydrates were carried out in a Hartree-Fock all-valence-electron approximation using the CRYSTAL92 routine package. The first, the second, and the last compounds were found to be insulators, whereas the third one should be considered a two-dimensional semiconductor. The structural basis for these findings is discussed, with special reference to the semiconductivity and intermolecular interactions in solid-state samples of polymeric nucleic acids.

Single-Molecule Dna Conductance in Water Solutions: Role of Explicit Water–counterion Sheath and Chemical Modification of Nucleobases

“…As concerns the problem of impurity levels due to DNA hydration shells, a serious caution should be made, since earlier systematical studies have shown that the onset of such impurity levels might also be dependent on the AO basis set used. [17][18][19][20][21][22][23] With all this in mind, the following question arises: Could DNA watercounterion hydration shell play a direct role in DNA charge transfer/transport processes, that is, be capable of providing specific electron/hole transmission channels, in addition to the approved ones formed by the overlapping π-orbitals in DNA basepair stacks? Asking such a question is absolutely justified, especially in view of the experimental results published in Ref.…”