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Methods in Molecular Biology
cover

Quantum Mechanics in Drug Discovery

Editors: Heifetz, Alexander (Ed.)

  • Includes cutting-edge techniques
  • Provides step-by-step detail for reproducible results
  • Contains key implementation advice from the experts
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  • ISBN 978-1-07-160282-9
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About this book

This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein–ligand poses, describing molecular similarity, structure–activity-relationship (SAR) analysis, and ADMET prediction. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. 
Cutting-edge and unique, Quantum Mechanics in Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

Table of contents (20 chapters)

Table of contents (20 chapters)
  • Current and Future Challenges in Modern Drug Discovery

    Pages 1-17

    Tautermann, Christofer S.

  • QM Implementation in Drug Design: Does It Really Help?

    Pages 19-35

    Liu, Jinfeng (et al.)

  • Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method

    Pages 37-48

    Heifetz, Alexander (et al.)

  • Analyzing Interactions with the Fragment Molecular Orbital Method

    Pages 49-73

    Fedorov, Dmitri G.

  • Underappreciated Chemical Interactions in Protein–Ligand Complexes

    Pages 75-86

    Anighoro, Andrew

Buy this book

eBook $169.00
price for Mexico (gross)
  • ISBN 978-1-07-160282-9
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $219.99
price for Mexico
  • ISBN 978-1-07-160281-2
  • Free shipping for individuals worldwide
  • Immediate ebook access, if available*, with your print order
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Quantum Mechanics in Drug Discovery
Editors
  • Alexander Heifetz
Series Title
Methods in Molecular Biology
Series Volume
2114
Copyright
2020
Publisher
Springer US
Copyright Holder
Springer Science+Business Media, LLC, part of Springer Nature
eBook ISBN
978-1-07-160282-9
DOI
10.1007/978-1-0716-0282-9
Hardcover ISBN
978-1-07-160281-2
Series ISSN
1064-3745
Edition Number
1
Number of Pages
X, 360
Number of Illustrations
33 b/w illustrations, 117 illustrations in colour
Topics

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