Computers in Chemical and Biochemical Research V1


Book Description

Computers in Chemical and Biochemical Research, Volume 1, is the first of multi-volume series that provides updated information on developments in computer-assisted techniques for chemical and biochemical research. Each volume will include a variety of review articles by expert practicing computer-chemists and biochemists, dealing with a wide array of topics. These will range from delineations of design philosophies and of laboratory computer systems to descriptions of special computer hardware developed to solve specific problems. Also included will be articles discussing algorithms, languages, and programming techniques; articles devoted to the more important applications of digital computer methods to specific problems (e.g., Fourier transform spectrometry, stopped-flow kinetics, automated spectrophotometry); and aticles devoted to techniques for training both graduates and undergraduates in laboratory computing. The present text contains seven chapters and begins with a description of an educational program on digital computer instrumentation for the chemistry laboratory. Subsequent chapters cover topics such as multiprocessor systems in laboratory automation; a simple computer system for on-line data collection and manipulation in the biochemical laboratory; Fourier transform spectroscopy; and a small computer system used to collect and process data from three electron spin resonance spectrometers at the University of Oregon.







Computers in Chemical and Biochemical Research V2


Book Description

Computers in Chemical and Biochemical Research, Volume 2, provides a suitable medium permitting communication of important results of workers in computer-assisted chemistry. The present volume complements its predecessor and includes reviews and original articles about a variety of topics not dealt with earlier. The scope of the series is broad and the articles are designed to provide coverage of state-of-the-art advances and to prevent wasteful duplications of effort. The book contains seven chapters and opens with a survey of the field of pattern recognition in chemistry along with past and future directions. This is followed by separate chapters covering an on-line graphics system as a teaching aid in physical chemistry; financial and hardware analysis and specifications of laboratory minicomputer systems; and the use of these principles in the automation of a clinical laboratory. Subsequent chapters deal with the use of new technology in automation of two specific types of experimental apparatus; and computer automation in gas-liquid chromatography.







Computers in Chemical Education and Research


Book Description

The impact of computers on all rea1ms of Chemistry has been one of the most important factors in the deve10pment of this science during the last years. In recognition of this fact, in 1971, the "First International Conference on Computers in Chemi ca1 Research and Education", was held at DeKa1b, I11inois, USA. A second Conference took p1ace in Ljub1jana, Yugos1avia in 1973 and this third Conference in Caracas, Venezuela, in 1976. The aim of these conferences was to provide a high level forum for the 1eading researchers to exchange information at the frontiers of present day computer app1ications to the different fie1ds of Chemistry. The present "Third International Conference on Computers in Chemica1 Research, Education and Techno10gy", whose proceedings are pub1ished in the present vo1ume, was conceived, by means of aseries of invited 1ectures, as a survey of the present-date state of the art in some of the most relevant areas of computer app1ications in Chemistry.




Serials Holdings


Book Description







An Introduction to Computational Biochemistry


Book Description

This comprehensive text offers a solid introduction to the biochemical principles and skills required for any researcher applying computational tools to practical problems in biochemistry. Each chapter includes an introduction to the topic, a review of the biological concepts involved, a discussion of the programming and applications used, key references, and problem sets and answers. Providing detailed coverage of biochemical structures, enzyme reactions, metabolic simulation, genomic and proteomic analyses, and molecular modeling, this is the perfect resource for students and researchers in biochemistry, bioinformatics, bioengineering and computational science.




Chemistry by Computer


Book Description

Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.




Computer Software Applications in Chemistry


Book Description

Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.