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16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008)
Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services
February 13-February 15
ISBN: 978-0-7695-3089-5
| ASCII Text | x | ||
| Ales Krenek, Martin Petrek, Jan Kmunicek, Jiri Filipovic, Zdenek Sustr, Frantisek Dvorak, Jiri Sitera, Jiri Wiesner, Ludek Matyska, "Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services," 16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008), pp. 447-454, 16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008), 2008. | |||
| BibTex | x | ||
| @article{ 10.1109/PDP.2008.71, author = {Ales Krenek and Martin Petrek and Jan Kmunicek and Jiri Filipovic and Zdenek Sustr and Frantisek Dvorak and Jiri Sitera and Jiri Wiesner and Ludek Matyska}, title = {Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services}, journal ={16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008)}, volume = {0}, year = {2008}, issn = {1066-6192}, pages = {447-454}, doi = {http://doi.ieeecomputersociety.org/10.1109/PDP.2008.71}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, } | |||
| RefWorks Procite/RefMan/Endnote | x | ||
| TY - CONF JO - 16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008) TI - Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services SN - 1066-6192 SP447 EP454 A1 - Ales Krenek, A1 - Martin Petrek, A1 - Jan Kmunicek, A1 - Jiri Filipovic, A1 - Zdenek Sustr, A1 - Frantisek Dvorak, A1 - Jiri Sitera, A1 - Jiri Wiesner, A1 - Ludek Matyska, PY - 2008 KW - null VL - 0 JA - 16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008) ER - | |||
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/PDP.2008.71
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 abiomolecule. Chemical reactions take place in active siteand 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.
Citation:
Ales Krenek, Martin Petrek, Jan Kmunicek, Jiri Filipovic, Zdenek Sustr, Frantisek Dvorak, Jiri Sitera, Jiri Wiesner, Ludek Matyska, "Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services," pdp, pp.447-454, 16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008), 2008
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