Solvation Effects on Molecules and Biomolecules

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.

Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches.- The multipole moment expansion solvent continuum model: a brief review.- The Discrete Reaction Field approach for calculating solvent effects.- Thermochemical Analysis of the Hydration of Neutral Solutes.- Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids.- Solvent Effects on Radiative and Non-Radiative Excited State Decays.- The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes.- Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems.- An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state.- Molecular Dynamics Simulation Methods including Quantum Effects.- Solvation In Polymers.- Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View.- Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods.- Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach.- Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity.- Solvation in Supercritical Fluids.- 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.- Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study.