Application of computational techniques in pharmacy and medicine / edited by Leonid Gorb, Victor Kuz'min, Eugene Muratov.

Springer eBooks

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 a?nities 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.

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