Application of Computational Techniques in Pharmacy and Medicine

Editors:

ISBN: 978-94-017-9256-1 (Print) 978-94-017-9257-8 (Online)

Table of contents (16 chapters)

  1. Front Matter

    Pages i-xiii

  2. No Access

    Chapter

    Pages 1-20

    Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems

  3. No Access

    Chapter

    Pages 21-57

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

  4. No Access

    Chapter

    Pages 59-94

    Formation of DNA Lesions, its Prevention and Repair

  5. No Access

    Chapter

    Pages 95-135

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

  6. No Access

    Chapter

    Pages 137-180

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

  7. No Access

    Chapter

    Pages 181-206

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

  8. No Access

    Chapter

    Pages 207-240

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

  9. No Access

    Chapter

    Pages 241-270

    Molecular Dynamics Simulations of Lipid Bilayers with Incorporated Peptides

  10. No Access

    Chapter

    Pages 271-294

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

  11. No Access

    Chapter

    Pages 295-323

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

  12. No Access

    Chapter

    Pages 325-367

    Computational Toxicology in Drug Discovery: Opportunities and Limitations

  13. No Access

    Chapter

    Pages 369-431

    Consensus Drug Design Using IT Microcosm

  14. No Access

    Chapter

    Pages 433-459

    Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

  15. No Access

    Chapter

    Pages 461-499

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

  16. No Access

    Chapter

    Pages 501-538

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

  17. No Access

    Chapter

    Pages 539-546

    Cheminformatics: At the Crossroad of Eras

  18. Back Matter

    Pages 547-550