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 structureactivity 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.

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

Inhalt

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 anities 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.