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Annual Reports in Computational Chemistry
1st Edition, Volume 9 - September 28, 2013
Editor: Ralph A. Wheeler
Language: English
Paperback ISBN:9780444626721
9 7 8 - 0 - 4 4 4 - 6 2 6 7 2 - 1
eBook ISBN:9780444626684
9 7 8 - 0 - 4 4 4 - 6 2 6 6 8 - 4
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
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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
No. of pages: 128
Language: English
Edition: 1
Volume: 9
Published: September 28, 2013
Imprint: Elsevier
Paperback ISBN: 9780444626721
eBook ISBN: 9780444626684
RW
Ralph A. Wheeler
Affiliations and expertise
Department of Chemistry & Biochemistry, Duquesne University, Pittsburgh, PA, USA
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