Comprehensive global energy minimum modeling of the sarin-serine adduct

Article Abstract:

The DFT-based molecular dynamics and quantum chemistry theory approaches are combined to investigate the various conformers of sarin-serine adduct. The energy properties of the 20 sarin-serine conformers suggested that at least four of the conformers are expected to have crucial contributions to the phosphonylation and dealkylation reactions of the sarin-serine adduct at low temperature.

Molecular dynamics, Serine

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Structural and energetic characterization of a DNA nucleoside pair and its anion: Deoxyriboadenosine (dA)-deoxyribothymidine (dT)

Article Abstract:

The geometries of the DNA nucleoside pairs between 2'-deoxyriboadnosine (dA) and 2'-deoxyribothymidine (dT) and its anion (dAdT-) were fully optimized using carefully calibrated density functional methods. The findings suggest that stable anionic dAdT nucleoside pair should be able to undergo the subsequent glycosidic bond cleavage process.

Biological Product (except Diagnostic) Manufacturing, Drugs, Deoxyribonucleic Acid, Nucleic Acid Derivatives, DNA, Nucleosides

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The 2'-deoxyadenosine-5'-phosphate anion, the analogous radical, and the different hydrogen-abstracted radical anions: Molecular structures and effects on DNA damage

Article Abstract:

The 2'-deoxyadenosine-5'-phosphate (5'-dAMP) anion and its related radicals were studied by reliable calibrated theoretical approaches. The study revealed that the important physical characteristic of 5'-dAMP radical related processes and the charge-radical-separating feature of the distonic radical anion are biologically relevant.

Phosphates, Molecular structure, Adenosine

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