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Application of Computational Techniques in Pharmacy and Medicine

  • Book
  • © 2014

Overview

Editors:
  1. Leonid Gorb

    1. Department of Molecular Biophysics, Laboratory of Computational Structural Biology, Kiev, Ukraine

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  2. Victor Kuz'min

    1. Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, Ukraine

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  3. Eugene Muratov

    1. Department of Chemical Biology and Medicinal Chemistry, University of North Carolina, Laboratory for Molecular Modeling, Chapel Hill, USA

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  • Features the state-of-the-art applications of QM and hybrid QM/MM techniques
  • Advises on how to predict drug efficiency
  • Takes a computational and experimental approach
  • Interdisciplinary focus of interest for experts from many research areas
  • Includes supplementary material: sn.pub/extras

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

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Table of contents (16 chapters)

  1. Front Matter

    Pages i-xiii
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  2. Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems

    • Antonio Monari, Xavier Assfeld
    Pages 1-20

  3. Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment

    • Maxim P. Evstigneev, Anna V. Shestopalova
    Pages 21-57

  4. Formation of DNA Lesions, its Prevention and Repair

    • Nihar R. Jena, Neha Agnihotri, Phool C. Mishra
    Pages 59-94

  5. DNA Dependent DNA Polymerases as Targets for Low-Weight Molecular Inhibitors: State of Art and Prospects of Rational Design

    • Alexey Yu. Nyporko
    Pages 95-135

  6. Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings

    • Tetiana A. Zubatiuk, Gennady V. Palamarchuk, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski
    Pages 137-180

  7. Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction with Metal Ions and Small Molecules

    • Mykola Ilchenko, Igor Dubey
    Pages 181-206

  8. Density Functional Theory Calculations of Enzyme–Inhibitor Interactions in Medicinal Chemistry and Drug Design

    • Alexander B. Rozhenko
    Pages 207-240

  9. Molecular Dynamics Simulations of Lipid Bilayers with Incorporated Peptides

    • Milan Melicherčík, Tibor Hianik, Ján Urban
    Pages 241-270

  10. Polyphenol Glycosides as Potential Remedies in Kidney Stones Therapy. Experimental Research Supported by Computational Studies

    • D. Toczek, E. Klepacz, S. Roszak, R. Gancarz
    Pages 271-294

  11. Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling

    • Sergiy Okovytyy
    Pages 295-323

  12. Computational Toxicology in Drug Discovery: Opportunities and Limitations

    • Alexey Zakharov, Alexey Lagunin
    Pages 325-367

  13. Consensus Drug Design Using IT Microcosm

    • Pavel M. Vassiliev, Alexander A. Spasov, Vadim A. Kosolapov, Aida F. Kucheryavenko, Nataliya A. Gurova, Vera A. Anisimova
    Pages 369-431

  14. Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

    • Igor I. Baskin, Nelly I. Zhokhova
    Pages 433-459

  15. Quantitative Structure-Property Relationship Analysis of Drugs’ Pharmacokinetics Within the Framework of Biopharmaceutics Classification System Using Simplex Representation of Molecular Structure

    • N. Ya. Golovenko, I. Yu. Borisyuk, М. А. Kulinskiy, P. G. Polishchuk, E. N. Мuratov, V. Е. Kuz’min
    Pages 461-499

  16. (How to) Profit from Molecular Dynamics-based Ensemble Docking

    • Susanne von Grafenstein, Julian E. Fuchs, Klaus R. Liedl
    Pages 501-538

  17. Cheminformatics: At the Crossroad of Eras

    • Denis Fourches
    Pages 539-546

  18. Back Matter

    Pages 547-550
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Keywords

About this book

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships.
The initial chapters describe the state-of-the art research on the computational investigations in 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 as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.

Editors and Affiliations

  • Department of Molecular Biophysics, Laboratory of Computational Structural Biology, Kiev, Ukraine

    Leonid Gorb

  • Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, Ukraine

    Victor Kuz'min

  • Department of Chemical Biology and Medicinal Chemistry, University of North Carolina, Laboratory for Molecular Modeling, Chapel Hill, USA

    Eugene Muratov

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