Application of Computational Techniques in Pharmacy and Medicine
Springer (Verlag)
978-94-024-0696-2 (ISBN)
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.
1 Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems.- 2 Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment.- 3 Formation of DNA Lesions, Its Prevention and Repair.- 4 DNA dependent DNA Polymerases as Targets for Low-Weight Molecular Inhibitors: State of Art and Prospects of Rational Design.- 5 Molecular structures, relative stability, and proton affinities of nucleotides: Broad view and novel findings.- 6 Quantum Chemical Approaches in Modeling the Structure of Quadruplex DNA and Its Interaction with Metal Ions and Small Molecules.- 7 Density Functional Theory Calculations of Enzyme-Inhibitor Interactions in Medicinal Chemistry and Drug Design.- 8 Molecular Dynamics Simulations of Lipid Bilayers with Incorporated Peptides.- 9 Polyphenol Glycosides as Potential Remedies in Kidney Stones Therapy. Experimental Research Supported by Computational Studies.- 10 Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling.- 11 Computational Toxicology in Drug Discovery: opportunities and limitations.- 12 Consensus Drug Design Using it Microcosm.- 13 Continuous Molecular Fields Approach Applied to Structure-Activity Modeling.- 14 Quantitative Structure-Pharmacokinetic Relationships of Drugs within the Framework of Biopharmaceutics Classification System by Using Simplex Representation of Molecular Structure.- 15 (How to) Profit from Molecular Dynamics-based Ensemble Docking.- 16 Cheminformatics on Crossroad of Eras.
Erscheinungsdatum | 22.09.2016 |
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Reihe/Serie | Challenges and Advances in Computational Chemistry and Physics ; 17 |
Zusatzinfo | 80 Illustrations, color; 92 Illustrations, black and white; XIII, 550 p. 172 illus., 80 illus. in color. |
Verlagsort | Dordrecht |
Sprache | englisch |
Maße | 155 x 235 mm |
Themenwelt | Medizin / Pharmazie ► Pflege |
Medizin / Pharmazie ► Pharmazie ► PTA / PKA | |
Naturwissenschaften ► Biologie ► Biochemie | |
Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie | |
Naturwissenschaften ► Chemie ► Organische Chemie | |
Naturwissenschaften ► Chemie ► Physikalische Chemie | |
ISBN-10 | 94-024-0696-4 / 9402406964 |
ISBN-13 | 978-94-024-0696-2 / 9789402406962 |
Zustand | Neuware |
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