Reviews in Computational Chemistry, Volume 9

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 use in molecular mechanics, and molecular shape as a useful quantitative descriptor.An "Computational Chemistry" führt heute in den meisten Disziplinen chemischer Forschung kaum noch ein Weg vorbei. Die Bände 8 und 9 der erfolgreichen Reihe 'Reviews in Computational Chemistry' helfen Ihnen durch ihr gewohnt verständliches, mathematisch nicht überladenes Konzept, den Überblick über Methoden und Programmen zu behalten - gerade dann, wenn Sie sich nicht täglich mit Quantenchemie und Großrechnern beschäftigen! Schritt für Schritt werden Hintergründe und Theorie von Molecular Modeling, CAMD, Quantenchemie, Molekülmechanik und -dynamik sowie Struktur-Aktivitäts-Beziehungen (QSAR) erklärt, Anwendungsgebiete, Vor- und Nachteile diskutiert. Der Interessent findet aktuellste Literaturangaben. - Nicht nur für Bibliotheken geeignet! Peptide Mimetic Design with the Aid of Computational Chemistry.

Free Energy by Molecular Simulation.

The Application of Molecular Modeling Techniques to the Determination of Oligosaccaride Solution Conformations.

Molecular Mechanics Calculated Conformational Energies of Organic Molecules -
A Comparison of Force Fields.

Molecular Shape Descriptors.

Indexes. Aus dem Inhalt:
Peptide Mimetic Design with the Aid of Computational Chemistry/
Free Energy by Molecular Simulation/
The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations/
Molecular Mechanics Calculated Conformational Energies of Organic Molecules: A Comparison of Force Fields/
Molecular Shape Descriptors/
Author Index/
Subject Index

Kenny B. Lipkowitz, PhD, is a retired Professor of Chemistry from North Dakota State University.

Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters.

Volume 9 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd 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 Dynamic Simulations. Three Chapters Elucidate Molecular Modeling of Carbohydrates, the Best Empirical Force Fields to Use in Molecular Mechanics, and Molecular Shape as a Useful Quantitative Descriptor. -From Reviews of the Series ...Very Capably Organized and Edited....Timely, Authoritative, and Well-Written....of Considerable Value to Anyone Pursuing Computational Methods. Journal of Medicinal Chemistry