Quantum Mechanics in Drug Discovery

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  • Quantum Mechanics in Drug Discovery Book Detail

  • Author : Alexander Heifetz
  • Release Date : 2021-02-18
  • Publisher : Humana
  • Genre : Medical
  • Pages : 360
  • ISBN 13 : 9781071602843
  • File Size : 10,10 MB

Quantum Mechanics in Drug Discovery by Alexander Heifetz PDF Summary

Book Description: 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.

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Quantum Mechanics in Drug Discovery

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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 a

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"Quantum Mechanics in Drug Discovery" is an illuminating guide that navigates the intersection of quantum mechanics and pharmaceutical research. Designed for sc