From Quantum Chemistry to Fluid PhaseThermodynamics and Drug Design


  • Andreas Klamt, COSMOlogic GmbH&CoKG, Leverkusen, Germany

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.

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Theoretical chemists, Computational chemists, Physical chemists, Chemical Engineers, Thermodynamicists. Students, academic and industrial experts


Book information

  • Published: July 2005
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-51994-8

Table of 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 Experiment5. 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 &sgr;-Averaging
6.2 &sgr;-Profiles
6.3 Why do some molecules like each other and others not?
6.4 &sgr;-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 &sgr;-moment approach 9.1 The concept of &sgr;-moment regressions
9.2 Some applications of the &sgr;-moment approach
9.3 Comparison of &sgr;-moments and Abraham descriptors
9.4 &sgr;-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