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Physicochemical Properties in Vacuo and in Solution of Some Molecules with Biological Significance from Density Functional Computations

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Book cover Biomolecular Structure and Dynamics

Part of the book series: NATO ASI Series ((NSSE,volume 342))

Abstract

A number of molecules with biological significance have been selected to show the potentialities and the limits of gradient corrected density functional theory in predicting the physicochemical properties in vacuo and in solution for these class of compounds.

The studied systems are:

  • alanine

  • 1,4-dihydronicotinamide

  • 4-thiouracil

Results for the considered properties are in agreement with available experimental data and competitive with those obtained by the most sophisticated post-Hartree-Fock methods. The speed of the computations and the reliability of the results allow us to suggest the density functional methods as tools for the study of large and complex systems such as the biologival molecules.

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Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Università della Calabria, I-87030, Arcavacata di Rende (CS), Italy

    T. Marino, T. Mineva, N. Russo & M. Toscano

Authors
  1. T. Marino
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  2. T. Mineva
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  3. N. Russo
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  4. M. Toscano
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Editor information

Editors and Affiliations

  1. CRESIMM, Lille, Villeneuve d’Ascq, France

    Gérard Vergoten

  2. Department of Chemistry, University of Science and Technology, Lille, Villeneuve d’Ascq, France

    Gérard Vergoten

  3. Chemical Engineering Department, National Technical University of Athens, Zografou, Athens, Greece

    Theophile Theophanides

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Marino, T., Mineva, T., Russo, N., Toscano, M. (1997). Physicochemical Properties in Vacuo and in Solution of Some Molecules with Biological Significance from Density Functional Computations. In: Vergoten, G., Theophanides, T. (eds) Biomolecular Structure and Dynamics. NATO ASI Series, vol 342. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5484-0_7

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  • DOI: https://doi.org/10.1007/978-94-011-5484-0_7

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6307-4

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