Annual Reports in Computational Chemistry
- 1st Edition, Volume 9 - October 18, 2013
- Latest edition
- Editor: Ralph A. Wheeler
- Language: English
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics co… Read more
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.
- Quantum chemistry
- Molecular mechanics
- Force fields
- Chemical education and applications in academic and industrial settings
Researchers and students interested in computational chemistry
- 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
- Edition: 1
- Latest edition
- Volume: 9
- Published: October 18, 2013
- Language: English
RW
Ralph A. Wheeler
Affiliations and expertise
Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USARead Annual Reports in Computational Chemistry on ScienceDirect