Koca / Svobodová Vareková / Pravda Structural Bioinformatics Tools for Drug Design

Extraction of Biologically Relevant Information from Structural Databases
1. Auflage 2017
ISBN: 978-3-319-47388-8
Verlag: Springer International Publishing
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 144 Seiten

Reihe: Biomedical and Life Sciences (R0)

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.

Zielgruppe

Research

Autoren/Hrsg.

Koca, Jaroslav

Svobodová Vareková, Radka

Pravda, Lukáš

Berka, Karel

Geidl, Stanislav

Sehnal, David

Otyepka, Michal

Inhaltsverzeichnis

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.

Über Autor(innen)

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/