Solvation Effects on Molecules and Biomolecules Computational Methods and Applications /

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Canuto, Sylvio (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2008.
• Σειρά: Challenges and Advances in Computational Chemistry and Physics ; 6
• Θέματα: Chemistry.; Molecular biology.; Physical chemistry.; Chemistry, Physical and theoretical.; Materials science.; Theoretical and Computational Chemistry.; Physical Chemistry.; Molecular Medicine.; Materials Science, general.

 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). 

 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.