Challenges and Advances in Computational Chemistry and Physics

Multi-scale Quantum Models for Biocatalysis

Modern Techniques and Applications

Editors: York, Darrin M., Lee, Tai-Sung (Eds.)

  • Furnishes an understanding of how catalysis is achieved by biological macromolecules
  • Written for those engaged in biotechnology and biomedical research
  • A single-source guide to the most promising computational methods used to study biocatalysis
  • Provides an invaluable resource to researchers interested in the further development of these theoretical methods
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eBook $419.00
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  • ISBN 978-1-4020-9956-4
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Hardcover $529.00
price for USA
  • ISBN 978-1-4020-9955-7
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  • Online orders shipping within 2-3 days.
Softcover $529.00
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  • ISBN 978-90-481-8227-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics.

This book has three sections that group together different aspects of multi-scale quantum simulations. The first section consists of four chapters that describe strategies for multi-scale quantum models and present an overview of the current state-of-the-art molecular modelling methodologies most relevant to handling these complex systems with quantum mechanics and molecular simulation. With five chapters, the second section mainly focuses on the current efforts to improve the accuracy of quantum calculations using simplified empirical model forms. The last section consists of five chapters focused on the applications of important biological systems using multi-scale quantum models. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes.

Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It is also likely to be of interest to graduate and undergraduate students exposed to these research areas.

Table of contents (14 chapters)

  • Mixed Quantum-Classical Calculations in Biological Systems

    Seabra, Gustavo M. (et al.)

    Pages 3-20

  • The Oniom Method and its Applications to Enzymatic Reactions

    Lundberg, Marcus (et al.)

    Pages 21-55

  • Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis

    Andrés Cisneros, G. (et al.)

    Pages 57-78

  • Quantum Mechanical Methods for Biomolecular Simulations

    Wong, Kin-Yiu (et al.)

    Pages 79-101

  • Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions

    Mcnamara, Jonathan P. (et al.)

    Pages 105-136

Buy this book

eBook $419.00
price for USA (gross)
  • ISBN 978-1-4020-9956-4
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $529.00
price for USA
  • ISBN 978-1-4020-9955-7
  • Free shipping for individuals worldwide
  • Online orders shipping within 2-3 days.
Softcover $529.00
price for USA
  • ISBN 978-90-481-8227-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Multi-scale Quantum Models for Biocatalysis
Book Subtitle
Modern Techniques and Applications
Editors
  • Darrin M. York
  • Tai-Sung Lee
Series Title
Challenges and Advances in Computational Chemistry and Physics
Series Volume
7
Copyright
2009
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-1-4020-9956-4
DOI
10.1007/978-1-4020-9956-4
Hardcover ISBN
978-1-4020-9955-7
Softcover ISBN
978-90-481-8227-5
Series ISSN
2542-4491
Edition Number
1
Number of Pages
XIV, 420
Topics