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Addressing chemical and biological concepts that are critical in medicinal chemistry, this book illustrates scientific challenges in understanding the molecular basis of diseases and shows technological solutions available to medicinal chemists when tackling diseases. Covers drug design from chemistry fundamentals, history, biology, pharmacy, and case studies Has margin notes encapsulating main point, and boxed material with biographical sketches and stories pertinent to the material Includes bo...

J. -E. DUBOIS and N. GERSHON The first volume of this series, "The Information Revolution: Impact on Science and Technology", emphasized the importance of data sharing and fast communication and the advantages l!)f current hypertext developments in creating new and flexible data access. Volume II, "Modeling Complex Data for Creating Information", dealt, in particular, with the specific constraints of science and technology data including imprecision and uncertainty. It also provided representati...

Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, ex...

Meeting the need for a work that brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire field rather than just single aspects. Written by an experienced author and recognized authority in the field, this text covers numerous applications and offers examples taken from different disciplines. As a result, spectroscopists, molecular physicists, physical chemists, and biophysicists will...

This work summarises recent results in the rapidly developing discipline of the computational aspects of biochemical reactivity. It presents a comprehensive and critical treatise on the subject, with numerous references covering all relevant and recent work. The chapters, written by experts in the field, deal with quantum mechanical models for reactions in solution, ab initio molecular orbital studies on enzymatic reactions, combined quantum-classical models for proteins, force field approaches...

Personal Computer (PC) werden immer h{ufiger als "Arbeitsplatzcomputer" auchin technischen Bereichen eingesetzt. Ihre Verwendung in Labor, Versuchs- undPr}ffeld st|~t jedoch auf Schwierigkeiten oder f}hrt gar zu Fehlschl{gen, weil M|glichkeiten und Grenzen dieser Ger{te falsch eingesch{tzt werden, weil die Anpassung an den technischen Proze~ unzureichend ist oder die Programmierung des Rechners unzweckm{~ig. Hiersetzt das Buch an, vermittelt Grundlagen, zeigt Wege und Beispiele auf, wie bislang...

This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in suf...

Mathematical Stereochemistry uses both chemistry and mathematics to present a challenge towards the current theoretical foundations of modern stereochemistry, that up to now suffered from the lack of mathematical formulations and minimal compability with chemoinformatics. The author develops novel interdisciplinary approaches to group theory (Fujita’s unit-subduced-cycle-index, USCI) and his proligand method before focussing on stereoisograms as a main theme. The concept of RS-stereoisomers func...

Whether studying chemistry as part of a degree requirement or as part of a core curriculum, students will find Chemistry Essentials For Dummies to be an invaluable quick reference guide to the fundamentals of this often challenging course. Chemistry Essentials For Dummies contains content focused on key topics only, with discrete explanations of critical concepts taught in a typical two-semester high school chemistry class or a college level Chemistry I course, from bonds and reactions to acids,...

An introduction to the fundamental concepts of the emerging field of Artificial Chemistries, covering both theory and practical applications.The field of Artificial Life (ALife) is now firmly established in the scientific world, but it has yet to achieve one of its original goals: an understanding of the emergence of life on Earth. The new field of Artificial Chemistries draws from chemistry, biology, computer science, mathematics, and other disciplines to work toward that goal. For if, as it ha...

Metabolomics and proteomics allow deep insights into the chemistry and physiology of biological systems. This book expounds open-source programs, platforms and programming tools for analysing metabolomics and proteomics mass spectrometry data. In contrast to commercial software, open-source software is created by the academic community, which facilitates the direct interaction between users and developers and accelerates the implementation of new concepts and ideas. The first section of the book...

This book highlights major problems in the statistical analysis of compositions that have been known for over a century, as well as the corresponding solutions that have been put forward by specialists over the past 30 years. The basic assumptions of normality or multi-normality are pointed out and methods to test and achieve them are also covered. The conventional major and trace element geochemistry and modeling equations are discussed, and are followed by a more sophisticated multidimensional...

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

Advanced Chromatic Monitoring provides a major source of information about the novel approach of chromaticity with examples of how chromaticity may be deployed for various monitoring applications. It shows with examples what can be achieved with chromatic methods in producing relevant information with a variety of test techniques and in facilitating the interpretation of complex data about complicated situations. It will be of interest to postgraduates and researchers in a wide breadth of physic...

For the first time ever, science gives us the answers to questions like "what's the chance of a team that wins the League or Premiership also winning the Cup? Can you predict how many goals will be scored? What's the best height for footballers? Is the winning team the best team?" The Science of Soccer is a fascinating book, dealing with a wide range of subjects where scientific analysis can be applied to football. Starting with a qualitative description of the basic physics that relate to the...

This book is concerned with the aspects of real-time, parallel computing which are specific to the analysis of digitized images including both the symbolic and semantic data derived from such images. The subjects covered encompass processing, storing, and transmitting images and image data. A variety of techniques and algorithms for the analysis and manipulation of images are explored both theoretically and in terms of implementation in hardware and software. The book is organized into four topi...

With the increase in the amount and dimensionality of scientific data collected, new approaches to the design of displays of such data have become essential. The designers of visual and auditory displays of scientific data seek to harness perceptual processes for data exploration. The general aim is to provide ways for raw data, and the statistical and mathematical structures they comprise, to "speak for themselves" and, thereby, enable scientists to conduct exploratory, in addition to confirmat...