Computer Software Applications in Chemistry

This unique presentation of computer software applications in chemistry goes beyond hardware interfacing and computer lab use. The book is organized by topic: general aspects of computers, solution of equations by numerical means, abstract (nonnumerical) chemical-structure information handling and molecular mechanics, and graphical displays of data and molecular structures. Each topic is supplemented frequently by FORTRAN programs which illustrate the ways in which computer software is applicable to the chemical field.

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.