MOTIVATION Web-based workflow systems have gained considerable momentum in sequence-oriented bioinformatics. In structural bioinformatics, however, such systems are still relatively rare; while commercial stand-alone workflow applications are common in the pharmaceutical industry, academic researchers often still rely on command-line scripting to glue individual tools together. RESULTS In thi...

The focus of this chapter will be the uses of graph theory in chemoinformatics and in structural bioinformatics. There is a long history of chemical graph theory dating back to the 1860’s and Kekule’s structural theory. It is natural to regard the atoms of a molecule as nodes and the bonds as edges (2D representations) of a labeled graph (a molecular graph). This chapter will concentrate on the...

UNLABELLED Biskit is a modular, object-oriented python library that provides intuitive classes for many typical tasks of structural bioinformatics research. It facilitates the manipulation and analysis of macromolecular structures, protein complexes and molecular dynamics trajectories. At the same time, Biskit offers a software platform for the rapid integration of external programs and new alg...

Bioinformatics is the practical use of computer technology to the management of biological information. The major objective of bioinformatics is to explore and to understand the biological process. Proteins are jot of life which is ramified in cellular process. Protein-Protein Interaction (PPI) is a branch which links bioinformatics and structural biology to deal with the prediction, analysis a...

SUMMARY Computational Structural Biology Toolbox (CSB) is a cross-platform Python class library for reading, storing and analyzing biomolecular structures with rich support for statistical analyses. CSB is designed for reusability and extensibility and comes with a clean, well-documented API following good object-oriented engineering practice. AVAILABILITY Stable release packages are availabl...

Subject list 1. Rational modification of the thermal resistance of proteins 2. Prediction of protein solubility changes upon mutation 3. Bioinformatic analysis of punctual variations in the human genome and of their relationship with disease 4. Rational design of vaccines: prediction of B-cell epitopes 5. Modeling the structure of membrane receptors and of their complex with ligands 6. Study of...

Membrane-binding peripheral proteins play important roles in many biological processes, including cell signaling and membrane trafficking. Unlike integral membrane proteins, these proteins bind the membrane mostly in a reversible manner. Since peripheral proteins do not have canonical transmembrane segments, it is difficult to identify them from their amino acid sequences. As a first step towar...