Coverart for item
The Resource Application of computational techniques in pharmacy and medicine, Leonid Gorb, Victor Kuz'min, Eugene Muratov, editors, (electronic book)

Application of computational techniques in pharmacy and medicine, Leonid Gorb, Victor Kuz'min, Eugene Muratov, editors, (electronic book)

Label
Application of computational techniques in pharmacy and medicine
Title
Application of computational techniques in pharmacy and medicine
Statement of responsibility
Leonid Gorb, Victor Kuz'min, Eugene Muratov, editors
Contributor
Editor
Subject
Language
eng
Summary
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
Member of
Cataloging source
N$T
Dewey number
615.1/900285
Illustrations
illustrations
Index
index present
LC call number
RS418
LC item number
.A67 2014
Literary form
non fiction
Nature of contents
dictionaries
http://library.link/vocab/relatedWorkOrContributorName
  • Gorb, Leonid
  • Kuzʹmin, Victor
  • Muratov, Eugene
Series statement
Challenges and Advances in Computational Chemistry and Physics
Series volume
volume 17
http://library.link/vocab/subjectName
  • Cheminformatics
  • Pharmaceutical chemistry
  • Drugs
Label
Application of computational techniques in pharmacy and medicine, Leonid Gorb, Victor Kuz'min, Eugene Muratov, editors, (electronic book)
Instantiates
Publication
Note
Includes index
Antecedent source
unknown
Color
multicolored
Contents
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
Control code
SPR894893485
Dimensions
unknown
Extent
1 online resource (xiii, 550 pages)
File format
unknown
Form of item
online
Isbn
9789401792561
Level of compression
unknown
Other control number
10.1007/978-94-017-9257-8
Other physical details
illustrations (some color).
Quality assurance targets
not applicable
Reformatting quality
unknown
Reproduction note
Electronic resource.
Sound
unknown sound
Specific material designation
remote
Label
Application of computational techniques in pharmacy and medicine, Leonid Gorb, Victor Kuz'min, Eugene Muratov, editors, (electronic book)
Publication
Note
Includes index
Antecedent source
unknown
Color
multicolored
Contents
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
Control code
SPR894893485
Dimensions
unknown
Extent
1 online resource (xiii, 550 pages)
File format
unknown
Form of item
online
Isbn
9789401792561
Level of compression
unknown
Other control number
10.1007/978-94-017-9257-8
Other physical details
illustrations (some color).
Quality assurance targets
not applicable
Reformatting quality
unknown
Reproduction note
Electronic resource.
Sound
unknown sound
Specific material designation
remote

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