© 2014

Application of Computational Techniques in Pharmacy and Medicine

  • Leonid Gorb
  • Victor Kuz'min
  • Eugene Muratov

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 17)

Table of contents

  1. Front Matter
    Pages i-xiii
  2. Nihar R. Jena, Neha Agnihotri, Phool C. Mishra
    Pages 59-94
  3. Tetiana A. Zubatiuk, Gennady V. Palamarchuk, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski
    Pages 137-180
  4. Milan Melicherčík, Tibor Hianik, Ján Urban
    Pages 241-270
  5. Pavel M. Vassiliev, Alexander A. Spasov, Vadim A. Kosolapov, Aida F. Kucheryavenko, Nataliya A. Gurova, Vera A. Anisimova
    Pages 369-431
  6. Igor I. Baskin, Nelly I. Zhokhova
    Pages 433-459
  7. Susanne von Grafenstein, Julian E. Fuchs, Klaus R. Liedl
    Pages 501-538
  8. Denis Fourches
    Pages 539-546
  9. Back Matter
    Pages 547-550

About this book


The current volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions. It also covers research areas related to structures and properties of drugs (including the calculation and the design of new ones), and the development of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is emphasized. The book features computational techniques such as quantum-chemical and molecular dynamic approaches supplemented by a discussion on quantitative structure–activity relationships.

The initial chapters describe the state-of-the art computational approaches for molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations. In addition, the results of the QSAR studies, which now are the most popular in predicting drugs’ efficiency, are discussed. The last chapter reveals the current state of chemoinformatics and discusses new problems and experimental perspectives related to both chemical and biological characteristics of molecules.


Computational Biology Computational Techniques Drug Design Molecular Pharmacology QSAR

Editors and affiliations

  • Leonid Gorb
    • 1
  • Victor Kuz'min
    • 2
  • Eugene Muratov
    • 3
  1. 1.Department of Molecular BiophysicsLaboratory of Computational Structural BiologyKievUkraine
  2. 2.Department of Molecular Structure and ChemoinformaticsA.V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of UkraineOdessaUkraine
  3. 3.Department of Chemical Biology and Medicinal ChemistryUniversity of North Carolina, Laboratory for Molecular ModelingChapel HillUSA

Bibliographic information

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