THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY.

FROM REVIEWS OF THE SERIES

"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational...

A select group of scientists from around the world join in this volume to create unique chapters aimed at both the novice molecular modeler and the expert computational chemist. Chapter 1 shows how molecular modeling of peptidomimetics plays a key role in drug discovery. Specific examples of successful computer-aided drug design are spelled out. Chapter 2 is a definitive exposition on thermodynamic perturbation and thermodynamic integration approaches in molecular dynamics simulations. Three additional chapters elucidate molecular modeling of carbohydrates, the best empirical force fields to...

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts.

In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as...

This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and...

From reviews of the series:

'Many of the articles are indeed accessible to any interested nonspecialist, even without theoretical background.'
Journal of the American Chemical Society

'...an invaluable resource for the serious molecular modeler.' Chemical Design Automation News

This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry.
There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field.
Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly....

This series is reviewing advances in the rapidly growing and evolving field of computational chemistry. It was established to keep track of the many new developments and is therefore providing a valuable service to the scientific community.

Computational chemistry is increasingly used in conjunction with organic, inorganic medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This 11-volume set aims to keep readers abreast of developments in computational chemistry.

This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics covered in Volume 18 include molecular modeling, computer-assisted molecular design (camd), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (qsar).

VOLUME 12: REVIEWS IN COMPUTATIONAL CHEMISTRY

Kenny B. Lipkowitz and Donald B. Boyd

HOW DOES ONE COMPUTE FREE ENERGY AND ENTROPY FROM MOLECULAR SIMULATIONS? WHAT HAPPENS WHEN SIMULATIONS ARE RUN WITH CONSTRAINTS? HOW SHOULD SIMULATIONS BE PERFORMED TO MODEL INTERFACIAL PHENOMENA? HOW IS DENSITY FUNCTIONAL THEORY USED TO SIMULATE MATERIALS? WHAT QUANTUM MECHANICAL METHODS SHOULD BE USED TO COMPUTE NONLINEAR OPTICAL PROPERTIES OF MATERIALS? WHICH PARAMETERS ARE MOST INFLUENTIAL IN A MOLECULAR SIMULATION? HOW CAN CRYSTAL STRUCTURES BE PREDICTED? TUTORIALS PROVIDING ANSWERS TO THESE...