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 physicalchemical 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.

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

Autorentext

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.

Klappentext

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).

Inhalt
Chapter 1 - Solvation models for molecular properties: continuum versus discrete approaches (Benedetta Mennucci) Chapter 2 - The multipole moment expansion solvent continuum model: a brief review (Manuel F. Ruiz-López) Chapter 3 - The Discrete Reaction Field approach for calculating solvent effects (Piet Th. van Duijnen, Marcel Swart, and Lasse Jensen) Chapter 4 - Thermochemical Analysis of the Hydration of Neutral Solutes (Axel Bidon-Chanal, Jose María López, Modesto Orozco, and F. Javier Luque) Chapter 5 - 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, and Benedito José Costa Cabral) Chapter 6 - Solvent effects on radiative and non-radiative excited state decays (Aurora Muñoz Losa, Ignacio Fdez. Galván, M. Elena Martín, and Manuel A. Aguilar) Chapter 7 - The sequential QM/MM method and its applications to solvent effects in electronic and structural properties of solutes (Kaline Coutinho, Robert Rivelino, Herbert C. Georg, and Sylvio Canuto) Chapter 8 - Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems (Andrea Amadei, Massimiliano Aschi, and Alfredo Di Nola) Chapter 9 - An explicit quantum chemical solvent model for strongly coupled solute{solvent systems in ground or excited state (Anders Öhrn and Gunnar Karlström) Chapter 10 - Molecular Dynamics Simulation Methods including Quantum Effects (Thomas S. Hofer, Bernhard R. Randolf, and Bernd M. Rode) Chapter 11 - Solvation in Polymers (Hossein Eslami, and FlorianMüller-Plathe) Chapter 12 - Hydrogen bonds and solvent effects in soil processes: a theoretical view (Daniel Tunega, Adelia J. A. Aquino, Georg Haberhauer, Martin H. Gerzabek, and Hans Lischka) Chapter 13 - Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods (Kestutis Aidas, Jacob Kongsted, and Kurt V. Mikkelsen) Chapter 14 - Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach (Marcus Elstner and Qiang Cui) Chapter 15 - Solvation of Hydrogen Bonded Systems: CH··O, OH··O, and Cooperativity (Steve Scheiner) Chapter 16 - Solvation in Supercritical Fluids (Ana C. Furlan, Frank W. Fávero, Javier Rodriguez, Daniel Laria, and Munir S. Skaf) Chapter 17 - 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, and Masayoshi Nakano) Chapter 18 - Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study (Gustavo M. Seabra, Ross C. Walker, and Adrian E. Roitberg)