Challenges and Advances in Computational Chemistry and Physics

Solvation Effects on Molecules and Biomolecules

Computational Methods and Applications

Editors: Canuto, Sylvio (Ed.)

  • Provides a quantum mechanical overview of solvation problems
  • A single source guide to the state-of-the-art in theoretical chemistry methods which have been specifically developed to handle solvation effects
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Buy this book

eBook $469.00
price for USA (gross)
  • ISBN 978-1-4020-8270-2
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $589.00
price for USA
  • ISBN 978-1-4020-8269-6
  • Free shipping for individuals worldwide
  • This title is currently reprinting. You can pre-order your copy now.
Softcover $589.00
price for USA
  • ISBN 978-90-481-7826-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

Solvation Effects on Molecules and Biomolecules provides a comprehensive overview of state-of-the-art molecular modeling methodologies which are most relevant to handling solvation properties of molecules and biomolecules. The quantum mechanics and molecular simulations herein are presented by international experts. The chapters contain detailed reviews of the developments of various techniques, combining quantum mechanics and statistical mechanics methods which are commonly called upon to deal with various solvation problems including free energy studies and supercritical solvents.

Modern perspectives of the latest methods used for studying molecular properties, structure, and spectroscopy in liquid systems, (including solvation free energies of different physico-chemical processes) are presented in detail. By outlining the essential theoretical framework and technical details, together with practical applications, Solvation Effects on Molecules and Biomolecules serves as an essential guide in the promotion of interactions between theoretical and experimental groups.

Solvation Effects on Molecules and Biomolecules thus forms a powerful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry (as well as attracting advanced undergraduate students working in these fields).

About the authors

Prof. Sylvio Canuto (editor of this review volume) is a professor of physics at University of Sao Paulo and is presently serving as: A member of the advisory editorial board of the Chemical Physics Letters (Elsevier); a member of the editorial board of the International Journal of Quantum Chemistry (John Wiley); a specialist editor of the Computer Physics Communications (North Holland); an associate editor of the Brazilian Journal of Physics; a member of the editorial board of the Journal of Computational Methods in Science and Engineering; a member of the International Scientific Advisory Board of the Journal of the Argentine Chemical Society. In addition to these duties, he is co-editor of the following SI volumes: an International Journal of Quantum Chemistry, 106 (2006) issue no. 13; an International Journal of Quantum Chemistry, 103 (2005) issue no. 5.; the Journal of Molecular Structure (Theochem), 464 (1999) issue 1-3.; the Brazilian Journal of Physics, 34 (2004) issue 1.; and the Brazilian Journal of Physics, 24 (1994) (part of) issue 4.

Prof. Canuto has co-edited the following books: Electronic Structure of Atoms, Molecules and Solids. Proceedings of the 2nd Brazilian School on Electronic Structure. J. DÁ. Castro, S. Canuto and F. Paixao. World Scientific, 1990.; and I Escola Brasileira de Estrutura Eletrônica, Ed. Universidade de Brasília (1989), 587 pages (in portuguese) and co-authored: Teoria Quântica de Moléculas e Sólidos, ed. Livraria da Física, (2004), 400 pages (in portuguese) J D M Vianna, A. Fazzio and S. Canuto.

Table of contents (18 chapters)

  • Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study

    SEABRA, GUSTAVO M. (et al.)

    Pages 1-12

  • Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches

    Mennucci, Benedetta

    Pages 1-21

  • The multipole moment expansion solvent continuum model: a brief review

    RUIZ-LÓPEZ, MANUEL F.

    Pages 23-38

  • The Discrete Reaction Field approach for calculating solvent effects

    Duijnen, Piet Th. (et al.)

    Pages 39-102

  • Thermochemical Analysis of the Hydration of Neutral Solutes

    Bidon-Chanal, Axel (et al.)

    Pages 103-113

Buy this book

eBook $469.00
price for USA (gross)
  • ISBN 978-1-4020-8270-2
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $589.00
price for USA
  • ISBN 978-1-4020-8269-6
  • Free shipping for individuals worldwide
  • This title is currently reprinting. You can pre-order your copy now.
Softcover $589.00
price for USA
  • ISBN 978-90-481-7826-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Solvation Effects on Molecules and Biomolecules
Book Subtitle
Computational Methods and Applications
Editors
  • Sylvio Canuto
Series Title
Challenges and Advances in Computational Chemistry and Physics
Series Volume
6
Copyright
2008
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-1-4020-8270-2
DOI
10.1007/978-1-4020-8270-2
Hardcover ISBN
978-1-4020-8269-6
Softcover ISBN
978-90-481-7826-1
Series ISSN
2542-4491
Edition Number
1
Number of Pages
IV, 500
Number of Illustrations and Tables
100 b/w illustrations, 60 illustrations in colour
Topics