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COSMO-RS

From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

  • 1st Edition - July 26, 2005
  • Latest edition
  • Author: Andreas Klamt
  • Language: English

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 en… Read more

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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 ofthe 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 backgroundand 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.

Key features

  • The only book currently available on COSMO-RS technique
  • Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics
  • Includes illustrative examples of the COSMOtherm program

Readership

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

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;-Profiles6.3 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 descriptors7.2 COSMO-RS algorithm for multiple descriptors 7.3 The chemical potential in the ideal gas 7.4 Results of the Parameterization7.5 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

Product details

  • Edition: 1
  • Latest edition
  • Published: July 26, 2005
  • Language: English

About the author

AK

Andreas Klamt

Affiliations and expertise
COSMOlogic GmbH&CoKG, Leverkusen, Germany

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