Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances.
Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools.
For anyone striving to stay ahead in this rapidly evolving field.
Spis treści
Introduction
DENSITY FUNCTIONAL THEORY
Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach
Density Functional Theory Applications in Computational Medicinal Chemistry
Applications of Car-Parrinello Molecular Dynamics in Biochemistry: Binding of Ligands in Myoglobin
Density Functional Theory in Drug Design – the Chemistry of Anti-Tumor Drug cis-Platin and Photoactive Psoralen Compounds
QM/MM APPROACHES
Quantum Mechanical/Molecular Mechanical Methods in Medicinal Chemistry
Ab initio Methods in the Study of Reaction Mechanisms and Its Role and Perspectives in Medicinal Chemistry
MOLECULAR PROPERTIES
Atoms in Medicinal Chemistry
The Use of the Molecular Electrostatic Potential in Medicinal Chemistry
Applications of Quantum Chemical Methods in Drug Design
O autorze
Paolo Carloni is the editor of Quantum Medicinal Chemistry, published by Wiley.
Frank Alber is the editor of Quantum Medicinal Chemistry, published by Wiley.
Raimund Mannhold is the series editor of Quantum Medicinal Chemistry, published by Wiley.
Hugo Kubinyi is the series editor of Quantum Medicinal Chemistry, published by Wiley.
Gerd Folkers is the series editor of Quantum Medicinal Chemistry, published by Wiley.
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