Solvation Effects On Molecules And Biomolecules: Computational Methods And Applications by Sylvio CanutoSolvation Effects On Molecules And Biomolecules: Computational Methods And Applications by Sylvio Canuto

Solvation Effects On Molecules And Biomolecules: Computational Methods And Applications

bySylvio Canuto

Hardcover | September 25, 2008

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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.
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 ...
Title:Solvation Effects On Molecules And Biomolecules: Computational Methods And ApplicationsFormat:HardcoverDimensions:500 pages, 23.5 × 15.5 × 0.01 inPublished:September 25, 2008Publisher:Springer-Verlag/Sci-Tech/TradeLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:140208269X

ISBN - 13:9781402082696

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Table of Contents

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)