Conformational energy calculations for dinucleotide molecules. A systematic study of dinucleotide conformation, with application to diadenosine pyrophosphate

@article{Thornton1976ConformationalEC,
  title={Conformational energy calculations for dinucleotide molecules. A systematic study of dinucleotide conformation, with application to diadenosine pyrophosphate},
  author={Janet M. Thornton and Peter M. Bayley},
  journal={Biopolymers},
  year={1976},
  volume={15}
}
A systematic study of the conformational states of the dinucleotide diadenosine 5′,5′‐pyrophosphate (AppA), an analog of the coenzyme NAD+, has been made using semi‐empirical energy calculations. Taking low‐energy mononucleotide structures as starting conformations, energy minimizations have been performed. The most stable structures exhibit stacking interactions between the adenine bases; there are many different stacked states of similar energy; their stability is derived from nonbonded… Expand
6 Citations
Conformational energy calculations for dinucleotide molecules: A study of the nucleotide coenzyme nicotinamide adenine dinucleotide (NAD+)
TLDR
A study of the conformational states of the dinucleotide coenzyme NAD+ has been made using semiempirical energy calculations, and predictions correlate well with the available experimental data. Expand
Theoretical studies of nucleic acid conformation: potential energies, chain statistics, and model building
Theoretical investigations of nucleic acid conformation* attempt to find a rational connection between the chemical architecture of the polynucleotides and their macroscopic properties. The fieldExpand
What is the conformation of physiologically-active dinucleoside polyphosphates in solution? Conformational analysis of free dinucleoside polyphosphates by NMR and molecular dynamics simulations.
TLDR
It is concluded that natural, free Np(n)N's at physiological pH exist mostly in a folded (stacked), rather than extended conformation, in several interconverting stacking modes. Expand
Base stacking in adenosine dimers revealed by femtosecond transient absorption spectroscopy.
TLDR
Results show that the signature of these states in transient absorption experiments can be a more reliable diagnostic of base stacking than the occurrence of exciton-coupled CD signals, and draw attention to the important role the backbone plays in producing structures with axial (helical) chirality. Expand
Profile of Janet M. Thornton.
  • N. Zagorski
  • Biology, Medicine
  • Proceedings of the National Academy of Sciences of the United States of America
  • 2005
TLDR
When Janet Thornton, a structural and computational biologist, first began analyzing protein structures in 1973, the structures for only a handful of proteins had been solved, and the genome for even the smallest virus was unknown. Expand

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