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Solvation Effects on Molecules and Biomolecules

Computational Methods and Applications

  • Book
  • © 2008

Overview

Editors:
  1. Sylvio Canuto

    1. Instituto de Física, Universidade de São Paulo, São Paulo, Brazil

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

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

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Table of contents (18 chapters)

  1. Front Matter

    Pages i-x
    Download chapter PDF

  2. Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches

    • Benedetta Mennucci
    Pages 1-21

  3. The multipole moment expansion solvent continuum model: a brief review

    • MANUEL F. RUIZ-LÓPEZ
    Pages 23-38

  4. The Discrete Reaction Field approach for calculating solvent effects

    • Piet Th. Van Duijnen, Marcel Swart, Lasse Jensen
    Pages 39-102

  5. Thermochemical Analysis of the Hydration of Neutral Solutes

    • Axel Bidon-Chanal, Jose MarÍa LÓpez, Modesto Orozco, F. Javier Luque
    Pages 103-113

  6. Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids

    • Silvia Gomes EstÁcio, Hugo F.M.C. Martiniano, Paulo Cabral Do Couto, Benedito JOSÉ Costa Cabral
    Pages 115-133

  7. Solvent Effects on Radiative and Non-Radiative Excited State Decays

    • Aurora MuÑoz Losa, Ignacio Fdez. GalvÁn, M. Elena MartÍn, Manuel A. Aguilar
    Pages 135-157

  8. The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes

    • Kaline Coutinho, Roberto Rivelino, Herbert C. Georg, Sylvio Canuto
    Pages 159-189

  9. Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems

    • Andrea Amadei, Massimiliano Aschi, Alfredo Di Nola
    Pages 191-213

  10. An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state

    • ANDERS ÖHRN, GUNNAR KARLSTRÖM
    Pages 215-246

  11. Molecular Dynamics Simulation Methods including Quantum Effects

    • THOMAS S. HOFER, BERNHARD R. RANDOLF, BERND M. RODE
    Pages 247-278

  12. Solvation In Polymers

    • Hossein Eslami, Florian MÜller-Plathe
    Pages 279-320

  13. Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View

    • Daniel Tunega, Adelia J. A. Aquino, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka
    Pages 321-347

  14. Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods

    • Kestutis Aidas, Jacob Kongsted, Kurt V. Mikkelsen
    Pages 349-380

  15. Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach

    • Marcus Elstner, Qiang Cui
    Pages 381-405

  16. Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity

    • Steve Scheiner
    Pages 407-432

  17. Solvation in Supercritical Fluids

    • Ana C. Furlan, Frank W. FÁvero, Javier Rodriguez, Daniel Laria, Munir S. Skaf
    Pages 433-453

  18. A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics

    • Hideaki Takahashi, Nobuyuki Matubayasi, Masayoshi Nakano
    Pages 455-505

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

    • GUSTAVO M. SEABRA, ROSS C. WALKER, ADRIAN E. ROITBERG
    Pages 507-518

  20. Back Matter

    Pages 519-536
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Keywords

About this book

The incessant development of quantum chemistry since the appearance of the Schrodinger ¨ equation has turned this area into a respectable branch of science with unprecedented capabilities. It is now a well-recognized eld of research with pred- tive power that is an important component in physical–chemical laboratories. Very important developments were conducted in the early days by bright theoretical s- entists that were ready to absorb the incredible and unpredicted computer revolution which was only just beginning. Isolated medium-size molecular systems can now be accurately studied theoretically by quantum chemical methods. However, it was also long recognized that all biomolecular phenomena necessary to obtain and sustain living systems take place in solution, as well as the vast majority of chemical p- cesses. Indeed solvent and liquid systems are germane in chemistry experiments. In physics, aconstant concern isthedescription of theroleplayed by theenvironment in modifying the properties of the system as compared to the isolated situation. Hence, the importance of studying atoms, molecules and biomolecules in the solvent en- ronment can hardly be denied. The quantum chemical studies of molecular systems affected by the interaction with a solvent had its own turning point before the end of the 1970s, when some pioneering work was done, including the dielectric pr- erties of the medium in an effective nonlinear Hamiltonian. This naturally led to the development of the so-called continuum models that are important and now popular. Continuum models can be implemented from the simplest to the most sophisticated quantum chemical methods.

Editors and Affiliations

  • Instituto de Física, Universidade de São Paulo, São Paulo, Brazil

    Sylvio Canuto

About the editor

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.

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