LEADER 05989nam 22007935 450 001 9910298644203321 005 20200701092259.0 010 $a94-017-9257-7 024 7 $a10.1007/978-94-017-9257-8 035 $a(CKB)3710000000277697 035 $a(EBL)1968139 035 $a(OCoLC)908088757 035 $a(SSID)ssj0001386336 035 $a(PQKBManifestationID)11994453 035 $a(PQKBTitleCode)TC0001386336 035 $a(PQKBWorkID)11374207 035 $a(PQKB)10520465 035 $a(MiAaPQ)EBC1968139 035 $a(DE-He213)978-94-017-9257-8 035 $a(PPN)183097041 035 $a(EXLCZ)993710000000277697 100 $a20141107d2014 u| 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aApplication of Computational Techniques in Pharmacy and Medicine$b[electronic resource] /$fedited by Leonid Gorb, Victor Kuz'min, Eugene Muratov 205 $a1st ed. 2014. 210 1$aDordrecht :$cSpringer Netherlands :$cImprint: Springer,$d2014. 215 $a1 online resource (556 p.) 225 1 $aChallenges and Advances in Computational Chemistry and Physics,$x2542-4491 ;$v17 300 $aDescription based upon print version of record. 311 $a94-017-9256-9 320 $aIncludes bibliographical references at the end of each chapters and index. 327 $a1 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. 330 $aThe current volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions. It also covers research areas related to structures and properties of drugs (including the calculation and the design of new ones), and the development of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is emphasized. The book features computational techniques such as quantum-chemical and molecular dynamic approaches supplemented by a discussion on quantitative structure?activity relationships. The initial chapters describe the state-of-the art computational approaches for molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations. In addition, the results of the QSAR studies, which now are the most popular in predicting drugs? efficiency, are discussed. The last chapter reveals the current state of chemoinformatics and discusses new problems and experimental perspectives related to both chemical and biological characteristics of molecules. 410 0$aChallenges and Advances in Computational Chemistry and Physics,$x2542-4491 ;$v17 606 $aChemistry, Physical and theoretical 606 $aMedicinal chemistry 606 $aPharmacy 606 $aBioinformatics 606 $aMedicine 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aMedicinal Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C28000 606 $aPharmacy$3https://scigraph.springernature.com/ontologies/product-market-codes/F00008 606 $aBioinformatics$3https://scigraph.springernature.com/ontologies/product-market-codes/L15001 606 $aBiomedicine, general$3https://scigraph.springernature.com/ontologies/product-market-codes/B0000X 615 0$aChemistry, Physical and theoretical. 615 0$aMedicinal chemistry. 615 0$aPharmacy. 615 0$aBioinformatics. 615 0$aMedicine. 615 14$aTheoretical and Computational Chemistry. 615 24$aMedicinal Chemistry. 615 24$aPharmacy. 615 24$aBioinformatics. 615 24$aBiomedicine, general. 676 $a054 676 $a541.2 676 $a570285 676 $a610 702 $aGorb$b Leonid$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aKuz'min$b Victor$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aMuratov$b Eugene$4edt$4http://id.loc.gov/vocabulary/relators/edt 906 $aBOOK 912 $a9910298644203321 996 $aApplication of Computational Techniques in Pharmacy and Medicine$92544231 997 $aUNINA