Structural Bioinformatics Tools for Drug Design
Springer International Publishing (Verlag)
978-3-319-47387-1 (ISBN)
The book describes the individual steps necessary for biomacromolecular fragments analysis, as well as a list of essential software tools. For each step, it also shows corresponding web-based tools in detail and provides practical examples of their use.
All tools and databases mentioned in the examples are available free of charge, platform-independent, web-based, user-friendly and do not require a prior IT background to be fully used.
Prof. RNDr. Jaroslav Koca, DrSc., is director of the Central European Institute of Technology and Head of the research group Computational Chemistry at Masaryk University in Brno, Czech Republic. His field of expertise is mathematical and computer assisted chemistry and biochemistry, computer assisted molecular modeling of biologically interesting chemical species, information technology in chemistry, biochemistry, and environmental chemistry. Last years projects were mainly on conformational search, molecular docking and molecular dynamics simulations on peptides, proteins, oligonucleotides, nucleotide sugars, and carbohydrates. Methods for analysis conformational potential energy surfaces and energy landscapes of chemical reactions using molecular mechanics and quantum chemistry techniques. For more information see: http://www.chemi.muni.cz/~jkoca/
1. Introduction.- 2. Biomacromolecular fragments .- 3. Databases.- 4. Detection & Extraction.- a. Biomacromolecular fragments and structural patterns.- b. channels and pores.- 5. Validation.- 6. Characterization.- a. Partial atomic charges.- b. Channel characteristics.- 7. Selected Examples.
| Erscheinungsdatum | 16.12.2016 |
|---|---|
| Reihe/Serie | SpringerBriefs in Biochemistry and Molecular Biology |
| Zusatzinfo | XIII, 144 p. 62 illus. |
| Verlagsort | Cham |
| Sprache | englisch |
| Maße | 155 x 235 mm |
| Themenwelt | Informatik ► Weitere Themen ► Bioinformatik |
| Medizin / Pharmazie ► Physiotherapie / Ergotherapie ► Orthopädie | |
| Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie | |
| Technik ► Umwelttechnik / Biotechnologie | |
| Schlagworte | atomic charges calculation in biomacromolecules • Bioinformatics • Biomedical and Life Sciences • biomedical engineering • Biomedical Engineering/Biotechnology • Computational Biology/Bioinformatics • databases of molecular structure • detection of biomacromolecular patterns and fragme • detection of biomacromolecular patterns and fragments • detection of channels and pores • drug design • Information technology: general issues • Life sciences: general issues • Molecular Biology • Structural bioinformatics tools • validation of ligands |
| ISBN-10 | 3-319-47387-5 / 3319473875 |
| ISBN-13 | 978-3-319-47387-1 / 9783319473871 |
| Zustand | Neuware |
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