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LEADER 00000cam  2200733Ii 4500 
001    894893485 
003    OCoLC 
005    20181130031816.8 
006    m     o  d         
007    cr cnu|||unuuu 
008    141110s2014    ne a    o     001 0 eng d 
019    908088757|a1005819035|a1048140169|a1066475037 
020    9789401792578|q(electronic bk.) 
020    9401792577|q(electronic bk.) 
020    9401792569|q(print) 
020    9789401792561|q(print) 
020    |z9789401792561 
024 7  10.1007/978-94-017-9257-8|2doi 
035    (OCoLC)894893485|z(OCoLC)908088757|z(OCoLC)1005819035
       |z(OCoLC)1048140169|z(OCoLC)1066475037 
040    N$T|beng|erda|epn|cN$T|dYDXCP|dOCLCO|dGW5XE|dCOO|dOHI
       |dOCLCF|dN$T|dIDEBK|dEBLCP|dOCLCQ|dOCLCA|dJG0|dOCLCQ|dESU
       |dOCLCQ|dVT2|dIOG|dREB|dCEF|dCOD|dU3W|dWYU|dOCLCO|dUWO 
049    MAIN 
050  4 RS418|b.A67 2014 
060  4 QV 744 
072  7 MED|x071000|2bisacsh 
072  7 PNRP|2bicssc 
082 04 615.1/900285|223 
245 00 Application of computational techniques in pharmacy and 
       medicine /|cLeonid Gorb, Victor Kuz'min, Eugene Muratov, 
       editors. 
264  1 Dordrecht :|bSpringer,|c2014. 
300    1 online resource (xiii, 550 pages) :|billustrations (some
       color). 
336    text|btxt|2rdacontent 
337    computer|bc|2rdamedia 
338    online resource|bcr|2rdacarrier 
340    |gpolychrome|2rdacc|0http://rdaregistry.info/termList/
       RDAColourContent/1003 
490 1  Challenges and Advances in Computational Chemistry and 
       Physics ;|vvolume 17 
500    Includes index. 
505 0  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. 
520    The 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. 
588 0  Online resource; title from PDF title page (SpringerLink, 
       viewed December 17, 2014). 
650  0 Cheminformatics.|0http://id.loc.gov/authorities/subjects/
       sh2003001403 
650  0 Pharmaceutical chemistry|0http://id.loc.gov/authorities/
       subjects/sh85023026|xData processing.|0http://id.loc.gov/
       authorities/subjects/sh99005487 
650  0 Drugs|xDesign|0http://id.loc.gov/authorities/subjects/
       sh88001157|xData processing.|0http://id.loc.gov/
       authorities/subjects/sh99005487 
650  2 Chemistry, Pharmaceutical|xmethods.|0https://
       id.nlm.nih.gov/mesh/D002626Q000379 
650  2 Computing Methodologies.|0https://id.nlm.nih.gov/mesh/
       D003205 
650 14 Chemistry. 
650 24 Theoretical and Computational Chemistry. 
650 24 Medicinal Chemistry. 
650 24 Pharmacy. 
650 24 Bioinformatics. 
650 24 Biomedicine general. 
655  4 Electronic books. 
700 1  Gorb, Leonid,|0http://id.loc.gov/authorities/names/
       nb2015000700|eeditor. 
700 1  Kuzʹmin, Victor|q(Victor E.),|0http://id.loc.gov/
       authorities/names/nb2015000715|eeditor. 
700 1  Muratov, Eugene,|0http://id.loc.gov/authorities/names/
       nb2015000719|eeditor. 
776 08 |iPrinted edition:|z9789401792561 
830  0 Challenges and advances in computational chemistry and 
       physics ;|0http://id.loc.gov/authorities/names/
       no2007022998|vvolume 17. 
880 0  |6505-00|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 
       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. 
990    SpringerLink|bSpringer English/International eBooks 2014 -
       Full Set|c2018-11-30|yMaster record variable field(s) 
       change: 650|5OH1 
990    SpringerLink|bSpringer English/International eBooks 2014 -
       Full Set|c2018-11-23|yMaster record variable field(s) 
       change: 650|5OH1 
990    SpringerLink|bSpringer English/International eBooks 2014 -
       Full Set|c2018-10-31|yNew collection 
       springerlink.ebooks2014|5OH1 
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