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- W2066233848 abstract "Classical calculations of conformational potential surfaces, based on simple analytical functions of the interactions between atomic centres, continue to be of considerable importance. However, it has become apparent that not all interactions of importance can be included as interactions between positions which are effectively those of the nuclei. Thus, there has been recent interest in including lone pairs and special functions for interactions involving excited state orbitals. A particularly interesting test case is the COP(O2)OC fragment of the nucleic acid backbone, which would seem to be the most flexible “hinge point” of polynucleotides when the classical type of calculation is carried out. In contrast, ab initio quantum mechanical calculations show the conformational space of this fragment to be much more restricted. The disagreement is such that it calls into doubt the validity of the bench-top modelling of nucleotide behaviour. In the following study, a variety of ab initio calculations are carried out to localise, in an objective manner, non-core orbitals. Coulombic interactions are introduced between these localised orbitals, with charge parameters optimised to reproduce the total ab initio potential surface. The results imply an interesting disgreement with other authors, concerning the importance of lone pair interactions in the nucleotide backbone, and the origins of this disagreement are analysed in some detail." @default.
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- W2066233848 date "1981-01-01" @default.
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- W2066233848 title "Ab initio refinement of an orbital-centred force field for biomolecules: Orbital localisation and parameterisation of the COP(O2)OC fragment of nucleotides" @default.
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- W2066233848 doi "https://doi.org/10.1016/0022-5193(81)90080-1" @default.
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