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The Amide Linkage
An authoritative reference to an important and ubiquitous chemical linkage The amide linkage is one of the most fundamental and widespread chemical bonds in nature, underlying the properties of a vast array of organic molecules, polymers, and materials, including peptides and proteins. Arthur Greenberg, Curt Breneman, and Joel Liebman's peerless text provides comprehensive coverage of the experimental, structural, and computational findings that shed light on the chemical and physical properties of the amide linkage, as well as its emerging applications in materials and biotechnology. Chapters in The Amide Linkage highlight how this chemical bond factors in the design of enzyme inhibitors, c...
The Application of Charge Density Research to Chemistry and Drug Design
In the past twenty years, the X-ray crystallography of organic molecules has expanded rapidly in two opposite directions. One is towards larger and larger biological macromolecules and the other is towards the fine details of the electronic structure of small molecules. Both advances required the development of more sophisticated methodologies. Both were made possible by the rapid development of computer technology. X-ray diffraction equipment has responded to these demands, in the one case by the ability to measure quickly many thousands of diffraction spectra, in the other by providing instruments capable of very high precision. Molecules interact through their electrostatic potentials and...
Information and Communications
Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In t...
Artificial Neural Networks - ICANN 2007
This book is the first of a two-volume set that constitutes the refereed proceedings of the 17th International Conference on Artificial Neural Networks, ICANN 2007, held in Porto, Portugal, September 2007. Coverage includes advances in neural network learning methods, advances in neural network architectures, neural dynamics and complex systems, data analysis, evolutionary computing, agents learning, as well as temporal synchronization and nonlinear dynamics in neural networks.
Computational Toxicology
A comprehensive analysis of state-of-the-art molecular modeling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals This unique volume describes how the interaction of molecules with toxicologically relevant targets can be predicted using computer-based tools utilizing X-ray crystal structures or homology, receptor, pharmacophore, and quantitative structure activity relationship (QSAR) models of human proteins. It covers the in vitro models used, newer technologies, and regulatory aspects. The book offers a complete systems perspective to risk assessment prediction, discussing experimental and computational approaches in detail, with: * An intr...
Process Scale Bioseparations for the Biopharmaceutical Industry
The biopharmaceutical industry has become an increasingly important player in the global economy, and the success of these products depends on the development and implementation of cost-effective, robust and scaleable production processes. Bioseparations-also called downstream processing- can be a key source of competitive advantageto biopharmaceut
Supramolecular Materials for Opto-Electronics
For years, concepts and models relevant to the fields of molecular electronics and organic electronics have been invented in parallel, slowing down progress in the field. This book illustrates how synthetic chemists, materials scientists, physicists, and device engineers can work together to reach their desired, shared goals, and provides the knowledge and intellectual basis for this venture. Supramolecular Materials for Opto-Electronics covers the basic principles of building supramolecular organic systems that fulfil the requirements of the targeted opto-electronic function; specific material properties based on the fundamental synthesis and assembly processes; and provides an overview of the current uses of supramolecular materials in opto-electronic devices. To conclude, a "what's next" section provides an outlook on the future of the field, outlining the ways overarching work between research disciplines can be utilised. Postgraduate researchers and academics will appreciate the fundamental insight into concepts and practices of supramolecular systems for opto-electronic device integration.
The Quantum Theory of Atoms in Molecules
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Statistical Modelling of Molecular Descriptors in QSAR/QSPR
This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.
Computational Approaches in Cheminformatics and Bioinformatics
A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure,...
