Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services
Interactions between large biomolecules and smaller bio-active ligands are usually studied through a process called docking. Its aim is to find an energetically favorable orientation of a ligand within an active site of a biomolecule. Chemical reactions take place in active site and the role of the...
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| creator | Krenek, A. Kmunicek, J. Filipovic, J. Sustr, Z. Dvorak, F. Sitera, J. Matyska, L. |
| description | Interactions between large biomolecules and smaller bio-active ligands are usually studied through a process called docking. Its aim is to find an energetically favorable orientation of a ligand within an active site of a biomolecule. Chemical reactions take place in active site and the role of the ligand is either to speed up, slow down or change the reaction (e.g., an enzyme catalyzed hydrolysis), which is why it can have huge pharmaceutical or other commercial impact. We present a tool that supports effective management and control of a typical workflow of docking parametric study. Selected subsets of ligands and protein trajectory snapshots can be displayed in three different views and further analyzed. Finally, the application supports spawning and steering underlying computations running on the grid. |
| doi_str_mv | 10.1109/PDP.2008.71 |
| format | Conference Proceeding |
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| ispartof | 16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008), 2008, p.447-454 |
| issn | 1066-6192 2377-5750 |
| language | eng |
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| source | IEEE Electronic Library (IEL) Conference Proceedings |
| subjects | Analytical models Biochemistry Chemicals Distributed computing Grid computing Molecular biophysics Parametric study Pharmaceuticals Proteins Visualization |
| title | Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services |
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