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Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing.

A previously described scheme for the direct calculation of the partial atomic charges in molecules (CHARGE2) is applied to the nucleic acid bases. It is shown that inclusion of the omega-technique for the calculation of HMO derived pi charges is of particular importance for these highly polar syste...

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Detalhes bibliográficos
Main Authors: Abraham, R J, Smith, P E
Formato: Artigo
Idioma:Inglês
Publicado em: 1988
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC336395/
https://ncbi.nlm.nih.gov/pubmed/3362677
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