Modeling of Molecular Properties

Modeling of Molecular Properties

Editor(s): Peter Comba

Published Online: 19 SEP 2011 04:23AM EST

Print ISBN: 9783527330218

Online ISBN: 9783527636402

DOI: 10.1002/9783527636402

About this Book

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.

Table of contents

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  1. Part One: Theory and Concepts

  2. Part Two: Applications in Homogeneous Catalysis

  3. Part Three: Applications in Pharmaceutical and Biological Chemistry

    1. Chapter 16

      Computational Design of New Protein Catalysts (pages 241–266)

      Gert Kiss, Scott A. Johnson, Geoffrey Nosrati, Nihan Çelebi-Ölçüm, Seonah Kim, Robert Paton and Kendal N. Houk

    2. Chapter 18

      Statics of Biomacromolecules (pages 281–299)

      Prakash C. Rathi, Christopher Pfleger, Simone Fulle, Doris L. Klein and Holger Gohlke

  4. Part Four: Applications in Main Group, Organic, and Organometallic Chemistry

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