Description

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

Key Features

  • Quantum chemistry
  • Molecular mechanics
  • Force fields
  • Chemical education and applications in academic and industrial settings

Readership

Researchers and students interested in computational chemistry

Table of Contents

  • Contributors
  • Preface
  • Section A: Quantum Chemistry
    • Chapter One. Ligand Steric Descriptors
      • Abstract
      • 1 Introduction
      • 2 Cone Angles
      • 3 Solid Angles
      • 4 Conclusion
      • References
    • Chapter Two. Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
      • Abstract
      • 1 Introduction and Overview
      • 2 Generalized Many-Body Expansion
      • 3 Symmetry-Adapted Perturbation Theory for Clusters
      • 4 XPol + SAPT with Empirical Dispersion
      • 5 Conclusions and Outlook
      • Acknowledgements
      • References
  • Section B: Bioinformatics
    • Chapter Three. Atomistic Modelling of Phosphopeptide Recognition for Modular Domains
      • Abstract
      • 1 Introduction
      • 2 Methods
      • 3 Examples of Modelling of Phosphopeptide and Modular Domain Binding
      • 4 Concluding Remarks
  • Acknowledgements
  • References
  • Index
  • Cumulative Index

Details

No. of pages:
128
Language:
English
Copyright:
© 2013
Published:
Imprint:
Elsevier
Print ISBN:
9780444626721
Electronic ISBN:
9780444626684

About the editor

Ralph Wheeler

Affiliations and Expertise

Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA