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 From Quantum Chemistry to Fluid PhaseThermodynamics and Drug Design
To order this title, and for more information, click here
By
Andreas Klamt, COSMOlogic GmbH&CoKG, Leverkusen, Germany
Description
The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many
areas, ranging from chemical engineering to drug design.
COSMO-RS, From Quantum Chemistry to Fluid Phase
Thermodynamics and Drug
Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of
vapour-liquid equilibria.
In contrast to group contribution methods, which depend on an extremely large number of experimental data,
COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations
of
the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical
steps with a deeper analysis of their scientific background
and justification.
Aimed at theoretical chemists, computational chemists,
physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum
Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the
theory and potential of the unique method, COSMO-RS.
Readers can study many of the examples given using the accompanying demonstration
CD of the COSMOtherm program, which also contains the DFT/COSMO files of common chemicals and the compounds described in the book.
Audience
Theoretical chemists, Computational chemists, Physical chemists, Chemical Engineers, Thermodynamicists. Students, academic and industrial experts
Contents
1. Introduction
2. Dielectric Continuum Solvation Models and COSMO
2.1 The basic idea and its development
2.2
Apparent surface charge models
2.3 The Conductorlike Screening Model (COSMO)
2.4 More COSMO details
2.5 Cavity construction
and derivatives
2.6 Present state and future directions
3. Fundamental Criticism of the Dielectric Continuum Approach
3.1 Non-polar solvents as dielectric continuum
3.2 The situation for polar solutes in polar solvents
3.2 Analysis of the
situation
4. Molecular Interactions at the North Pole: A Virtual Experiment
5. Statistical Thermodynamics of Interacting
Surfaces
5.1 The starting point and notation
5.2 Previous Approaches: Flory Huggins Theory and Quasichemical Theory
5.3 The COSMOSPACE approach
5.4 Equivalence of COSMOSPACE and Quasichemical Approximation
5.5 Comparison with lattice Monte
Carlo simulations
5.6 Statistical thermodynamics conclusions
6. The Basic COSMO-RS
6.1 σ-Averaging
6.2 σ-Profiles
6.3 Why do some molecules like each other and others not?
6.4 σ-potentials
6.5 Chemical
potential of solutes and phase equilibria
6.6 Some examples of binary mixtures
7. Refinements, Parameterization, and
the Complete COSMO-RS
7.1 Additional surface descriptors
7.2 COSMO-RS algorithm for multiple descriptors
7.3 The chemical
potential in the ideal gas
7.4 Results of the Parameterization
7.5 Conformational and Tautomeric Equilibria
8. COSMO-RS
for Chemical Engineering Thermodynamics
8.1 Prediction of binary interaction parameters
8.2 COSMO-RS as thermodynamic
model in simulations
8.3 Solvent selection
8.4 Ionic liquids
9. The σ-moment approach
9.1 The concept of
σ-moment regressions
9.2 Some applications of the σ-moment approach
9.3 Comparison of σ-moments and Abraham
descriptors
9.4 σ-Moments as QSAR descriptors
10. The wider range of COSMO-RS applicability
10.1 COSMO-RS
for reaction modeling in the liquid phase
10.2 COSMO-RS predictions of pKa: A mysterious success
10.3 COSMO-RS
for polymer simulations
10.4 COSMO-RS for surfactants, micelles and biomembranes
11. Life-Science Applications of
COSMO-RS
11.1 COSMO-RS for drug development
11.2 COSMO-RS for ADME prediction
11.3 Computational aspects
and software for COSMO-RS in drug design
11.4 High-Throughput Screening with COSMO-RS
11.5 COSMO-RS for drug?enzyme interactions
11.6 COSMO-RS for drug similarity searches
12. Summary, Limitations, and Perspectives
Bibliographic & ordering Information
Hardbound, 246 pages, Includes CD-ROM, publication date: JUL-2005
ISBN-13: 978-0-444-51994-8
ISBN-10: 0-444-51994-7
Imprint: ELSEVIER
Price: Order form
USD 195
EUR 170
GBP 115
Books and book related electronic products are priced in US dollars (USD), euro (EUR), and Great Britain Pounds (GBP). USD prices apply to the Americas and Asia Pacific. EUR prices apply in Europe and the Middle East. GBP prices apply to the UK and all other countries.
See also information about conditions of sale & ordering procedures, and links to our regional sales offices.
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Last update: 29 Aug 2008
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