Computer Software Applications in Chemistry

ISBN-13: 9780471105879 / Angielski / Twarda / 1996 / 304 str.

Peter C. Jurs

Opis

This updated edition contains expanded explanations of such concepts as residual analysis, molecular dynamics, energy minimization and clustering techniques. New chapters focus upon multiple linear regression using MREG, principal components assessment, Monte Carlo integration, parameterization of the force field, commercial molecular modelling software and topological indexes. The text features numerous figures and programs that are new or enhanced by a laser printer.

Spis treści

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.

Graphical Display of Molecules.

Index.

O autorze

PETER C. JURS is Professor of Chemistry at the Pennsylvania State University and the author of Basic Programming for Chemists: An Introduction, also published by Wiley.

Blurb

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.