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The book covers highly important topics in thechallengingprocess from lead finding to drug candidates. Focus is upon thepotential usefulness of methods for design of lead discoverylibraries, lead optimisation, computational chemistry methods for thecalculation of energetics of protein-ligand interaction, and computersimulations of biological activities. Important topics include newdevelopments in chemometrics and rational molecular design as well asdifferent aspects of structure representation, knowledge-basedapproaches to structure identification, and information handling. ... Read more

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Molecular modelling software designed to enable students to build, construct, modify and examine molecules in 3D. It features an expandable structure library of over 100 molecular structures. Users can also build small organics, large polymers, and inorganics with the 3D builder. ... Read more

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Computer-based design and modeling, computational approaches, and instrumental methods for elucidating molecular mechanisms of protein folding and ligand-acceptor interactions are included in Volumes 202 and 203, as are genetic and chemical methods for the production of functional molecules including antibodies and antigens, enzymes, receptors, nucleic acids and polysaccharides, and drugs. ... Read more

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Covering numerous topics in modeling nucleic acids, this volume looks at the role of various spectroscopic methods, simulations of molecular dynamics using particle mesh methods, and dynamic and genetic algorithms for predicting RNA secondary structure. It also covers the thermodynamics of nucleic acid folding and three-dimensional structure prediction based on sequence information. ... Read more

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Presents critical accounts of heterocyclic compounds. Topics include applications of flexible molecular descriptors in the QSPR-QSAR study of heterocyclic drugs; predicting pharmacological and toxicological activity of heterocyclic compounds using QSAR and molecular modeling; and more. For researchers. ... Read more

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A unique selection of papers on the most recent progress in themodelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchersto discuss structures, electronic properties and reaction mechanismsof metalloproteins on the basis of computational studies. The bookdiscusses different approaches in the development of new force fieldsand their application to the computation of the structures, electronicproperties and dynamics of bioinorganic compounds as well as quantummechanical and integrated QM/MM methods for understanding the functionof metalloenzymes and the calculation of electrostatic interactions. ... Read more

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Provides comprehensive theoretical and experimental methods for molecular modeling of bioactive systems. Includes a comprehensive review of the scope and utility of the past and present broad array of molecular modeling techniques. Provides detialed experimental studies to be used in conjunction with molecular modeling to develop structure-function relationships. Examines the forces involved in protein structure and the interaction of these forces with cosolutes biological and industrial interest. ... Read more

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This up-to-date review of forefront approaches used in structure-based drug design and protein engineering is intended for chemists, molecular biologists, pharmacologists, crystallographers, computer modelers, and graduate students interested in drug design and protein engineering. Leaders in protein crystallography, molecular dynamics, computer graphics, and molecular modeling report on their major contributions to this rapidly evolving field. Readers can expect to obtain an overall introduction to the major approaches that are now being pursued in structure-based drug design and protein engineering. ... Read more

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Crystallization is an important purification process used in a broad range of industries, including pharmaceuticals, foods, and bulk chemicals.In recent years, molecular modeling has emerged as a useful tool in the analysis and solution ofproblems associated with crystallization.Modeling allows more focused experimentation based on structural and energetic calculations instead of intuition and trial and error. This book offers a general introduction to molecular modeling techniques and their application in crystallization.After explaining the basic concepts of molecular modeling and crystallization, the book discusses how modeling techniques are used to solve a variety of practical problems related to crystal size, shape, internal structure, and properties.With chapters written by leading experts and an emphasis on problem solving, this book will appeal to scientists, engineers, and graduate students involved in research and the production of crystalline materials. ... Read more

Product Description
Computer-based design and modeling, computational approaches, and instrumental methods for elucidating molecular mechanisms of protein folding and ligand-acceptor interactions are included in Volumes 202 and 203, as are genetic and chemical methods for the production of functional molecules including antibodies and antigens, enzymes, receptors, nucleic acids and polysaccharides, and drugs. ... Read more

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Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

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Genetic Algorithms in Molecular Modeling is the first book available on the use of genetic algorithms in molecular design. This volume marks the beginning of an ew series of books, Principles in Qsar and Drug Design, which will be an indispensible reference for students and professionals involved in medicinal chemistry, pharmacology, (eco)toxicology, and agrochemistry. Each comprehensive chapter is written by a distinguished researcher in the field.
Through its up to the minute content, extensive bibliography, and essential information on software availability, this book leads the reader from the theoretical aspects to the practical applications. It enables the uninitiated reader to apply genetic algorithms for modeling the biological activities and properties of chemicals, and provides the trained scientist with the most up to date information on the topic.

.Extremely topical and timely

.Sets the foundations for the development of
computer-aided tools for solving numerous
problems in QSAR and drug design

.Written to be accessible without prior direct
experience in genetic algorithms ... Read more

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This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.

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Molecular Modeling is a powerful tool of computational chemistry and is widely used in many research areas, such as drug design or biotechnology. This volume publishes, in printed form, all articles on the subject published by the Journal of Molecular Modeling online in the Internet during 1998. The printed version guarantees easy access to all articles without connecting to the Internet; the accompanying CD delivers all articles including the multimedia applications and supplementary material not available online. ... Read more

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"QSAR and Molecular Modeling" includes all the fundamentals of these approaches developed so far. Starting with the fundamentals of drug-receptor interactions, it covers various statistical approaches, different 2D QSAR methodologies, theories and values of useful variables governing biological activities, and popular 3D molecular modeling approaches.

Graduate and postgraduate students of biological, pharmaceutical and chemical sciences along with those working in drug industries and research institutes will find this book of immense use.