Solvation Effects on Molecules and Biomolecules: Computational Methods and ApplicationsSylvio Canuto Springer Science & Business Media, 3 jul 2010 - 500 páginas 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. |
Índice
1 | |
22 | |
3 The Discrete Reaction Field Approachfor Calculating Solvent Effects | 39 |
4 Thermochemical Analysis of the Hydrationof Neutral Solutes | 103 |
Implications for Solvent Effectsin Polar Liquids | 115 |
6 The Sequential QMMM Method and itsApplications to Solvent Effects in Electronicand Structural Properties of Solutes | 134 |
7 The Sequential QMMM Method and itsApplications to Solvent Effects in Electronicand Structural Properties of Solutes | 159 |
8 Statistical Mechanical Modeling of ChemicalReactions in Condensed Phase Systems | 190 |
11 Solvation Effects on Molecules and Biomolecules | 279 |
A Theoretical View | 321 |
13 Linear Response Theory in Connection to Density Functional TheoryMolecular Dynamics and Coupled ClusterMolecular Dynamics Methods | 348 |
14 Combined QMMM methods for the simulation of condensed phase processes using an approximate DFT approach | 381 |
CHO OHO and Cooperativity | 407 |
16 Solvation in Supercritical Fluids | 433 |
Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics | 454 |
A QMMM Replica Exchange Study | 507 |
9 An explicit quantum chemical solvent modelfor strongly coupled solutesolvent systems in groundor excited state | 215 |
10 Molecular Dynamics Simulation Methods including Quantum Effects | 247 |
Index | 517 |
Otras ediciones - Ver todo
Solvation Effects on Molecules and Biomolecules: Computational Methods and ... Sylvio Canuto No hay ninguna vista previa disponible - 2009 |
Solvation Effects on Molecules and Biomolecules: Computational Methods and ... Sylvio Canuto No hay ninguna vista previa disponible - 2010 |
Solvation Effects on Molecules and Biomolecules: Computational Methods and ... Sylvio Canuto No hay ninguna vista previa disponible - 2008 |
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approach approximation atoms average basis set benzene Canuto cavity chain charge distribution Chem Phys Lett Chem Rev Chem Soc chemical potential chemistry classical clusters complex Comput Chem configurations continuum model contribution coordinate correlation coupling density functional theory dielectric dimer dipole moment Duijnen electron density electrostatic environment equation excited experimental Figure force field gas phase geometry H-bond H-bond energies Hamiltonian hydration hydrogen bonds initio interaction energy intermolecular kcal/mol liquid matrix MD simulations method molecular dynamics multipole obtained orbitals parameters particles perturbation Phys Chem Phys Rev point charges polarizable polarization polymer properties proton QM calculations QM/MM QMSTAT quantum chemical quantum mechanical radial distribution functions reaction field region Ruiz-López MF SCC-DFTB shift solute molecule solute-solvent interaction solvation energy solvation free energy solvent effects solvent molecules spectra statistical mechanical structure supercritical surface theoretical theory tion Tomasi transition values water molecules wave function