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Chemistry - Theoretical and Computational Chemistry | Solvation Effects on Molecules and Biomolecules - Computational Methods and Applications

Solvation Effects on Molecules and Biomolecules

Computational Methods and Applications

Canuto, Sylvio (Ed.)

2008, IV, 500p. 200 illus., 100 illus. in color.

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  • 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

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).

Content Level » Research

Keywords » Cluster - Hydra - free-energy studies - solvation chemistry - solvation effects - solvation properties of biomolecules - spectroscopy - supercritical solvents

Related subjects » Materials - Molecular Medicine - Physical Chemistry - Theoretical and Computational Chemistry

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)

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