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Quantum mechanical studies of environmental effects on biomolecules

VII. Hydration of urea

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Abstract

LCAO SCF calculations with a (7s, 3p/3s) atomic basis are performed on urea and hydrated urea in order to determine the preferred sites of water fixation using the supermolecule approach. It appears that up to five water molecules can be directly bound to urea in the first hydration shell.

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Author notes

  1. Yoshimasa Orita

    Present address: Department of Medicine, Osaka University Medical School, Fukushima-Ku, 553, Osaka, Japan

Authors and Affiliations

  1. Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique associé au C.N.R.S., 13, rue P. et M. Curie, F-75005, Paris, France

    Yoshimasa Orita & Alberte Pullman

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  1. Yoshimasa Orita
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  2. Alberte Pullman
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Orita, Y., Pullman, A. Quantum mechanical studies of environmental effects on biomolecules. Theoret. Chim. Acta 45, 257–267 (1977). https://doi.org/10.1007/BF00554535

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  • DOI: https://doi.org/10.1007/BF00554535

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