Quantum medicinal chemistry
Author(s)
Bibliographic Information
Quantum medicinal chemistry
（Methods and principles in medicinal chemistry / edited by R. Mannhold ... [et al.], v. 17）
Wiley-VCH, c2003
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Includes bibliographical references and index
Description and Table of Contents
Description
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. This book is for anyone striving to stay ahead in this rapidly evolving field.
Table of Contents
Preface.Foreword.List of Contributors.Outline of the Book.DENSITY FUNCTIONAL THEORY.Advances in Density-functional-based Modeling Techniques Recent Extensions of the Car-Parrinello Approach (D. Sebastiani & U. Rothlisberger).Density-functional Theory Applications in Computational Medicinal Chemistry (A. Cavalli, et al.).Applications of Car-Parrinello Molecular Dynamics in Biochemistry Binding of Ligands in Myoglobin (C. Rovira).Density-functional Theory in Drug Design - the Chemistry of Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds (J. Raber, et al.).QM/MM APPROACHES.Ab initio Methods in the Study of Reaction Mechanisms Their Role and Perspectives in Medicinal Chemistry (M. Perakyla).Quantum-mechanical/Molecular-mechanical Methods in Medicinal Chemistry (F. Perruccio, et al.).MOLECULAR PROPERTIES.Atoms in Medicinal Chemistry (R. Bader, et al.).The Use of the Molecular Electrostatic Potential in Medicin Chemistry (J. Murray & P. Politzer).Applications of Quantum Chemical Methods in Drug Design (H. Holtje & M. Holtje).Subject Index.
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