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Solvation Effects on Molecules and Biomolecules pp 103–113Cite as

Thermochemical Analysis of the Hydration of Neutral Solutes

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 6))

Abstract

The enthalpic and entropic contributions to the free energy of hydration of a series of neutral solutes are analyzed by means of continuum solvation methods based on the Miertus–Scrocco–Tomasi (MST) method. Particular attention is paid to the partitioning of the enthalpic and entropic components of the hydration free energy into its electrostatic and non-electrostatic terms. The results provide a basis to design further refinements of continuum solvation models

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Acknowledgments

We are grateful to Prof. J. Tomasi for providing us with his original code of the PCM model, which was modified by us to carry out the MST calculations. This work has been supported by the Ministerio de Ciencia y Tecnología (CTQ2005-08797-C02-01/BQU) the Centre de Supercomputació de Catalunya and the Barcelona Supercomputing Center.

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Authors and Affiliations

  1. Departament de Fisicoquímica and Institut de Biomedicina (IBUB), Facultat de Farmàcia, Universitat de Barcelona, Avgda. Diagonal 643, Barcelona 08028, Spain

    Axel Bidon-Chanal, Jose MarÍa LÓpez & F. Javier Luque

  2. Institut de Recerca Biomèdica and Instituto Nacional de Bioinformática, Parc Científic de Barcelona, c/. Josep Samitier 1, 08028 Barcelona, Spain; Departament de Bioquímica i Biología Molecular, Facultat de Biología, Avgda Diagonal 647, Barcelona 08028, Spain; Computational Biology Program, Barcelona Supercomputer Center, Jordi Girona 31, Edifici Torre Girona, Barcelona 08028, Spain

    Modesto Orozco

Authors
  1. Axel Bidon-Chanal
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  2. Jose MarÍa LÓpez
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  3. Modesto Orozco
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  4. F. Javier Luque
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Editor information

Editors and Affiliations

  1. Instituto de Física, Universidade de São Paulo, São Paulo, 05315-970, Brazil

    Sylvio Canuto

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Bidon-Chanal, A., LÓpez, J.M., Orozco, M., Luque, F.J. (2008). Thermochemical Analysis of the Hydration of Neutral Solutes. In: Canuto, S. (eds) Solvation Effects on Molecules and Biomolecules. Challenges and Advances in Computational Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8270-2_4

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