%0 Journal Article %1 gesing:2011:a %A Gesing, Sandra %A Kacsuk, Peter %A Kozlovszky, Miklos %A Birkenheuer, Georg %A Blunk, Dirk %A Breuers, Sebastian %A Brinkmann, Andre %A Fels, Gregor %A Grunzke, Richard %A Herres-Pawlis, Sonja %A Krüger, Jens %A Packschies, Lars %A Müller-Pfefferkorn, Ralph %A Schäfer, Patrick %A Steinke, Thomas %A Fabri, Anna Szikszay %A Warzecha, Klaus %A Wewior, Martin %A Kohlbacher, Oliver %D 2011 %E Simulations, Molecular %J EGI User Forum, Book of Abstracts %K Molecular Simulations %P 94-95 %T A Science Gateway for Molecular Simulations %X Nowadays, scientists in multiple research areas like material science, structural biology, and drug design are supported by invaluable molecular simulation tools. These tools allow analyzing increasingly complex chemical structures on high-performance computing facilities. However, the lack of graphical user interfaces, the limitation of the usability of the tools and the complexity of infrastructures demands intuitive user interfaces. The project MoSGrid (Molecular Simulation Grid) addresses these issues by combining an easy to use portal-based infrastructure with expert knowledge on the correct use of the complex methods. The emerging portal will support the user in all stages of the simulation process with easy access to data repositories storing information about molecular properties and the possibility of creating, editing and invoking workflows. The project integrates the UNICORE 6 grid middleware and the cloud file system XtreemFS into the workflow-enabled grid portal WS-PGRADE.

@article{gesing:2011:a, abstract = {Nowadays, scientists in multiple research areas like material science, structural biology, and drug design are supported by invaluable molecular simulation tools. These tools allow analyzing increasingly complex chemical structures on high-performance computing facilities. However, the lack of graphical user interfaces, the limitation of the usability of the tools and the complexity of infrastructures demands intuitive user interfaces. The project MoSGrid (Molecular Simulation Grid) addresses these issues by combining an easy to use portal-based infrastructure with expert knowledge on the correct use of the complex methods. The emerging portal will support the user in all stages of the simulation process with easy access to data repositories storing information about molecular properties and the possibility of creating, editing and invoking workflows. The project integrates the UNICORE 6 grid middleware and the cloud file system XtreemFS into the workflow-enabled grid portal WS-PGRADE.}, added-at = {2013-10-29T14:08:50.000+0100}, author = {Gesing, Sandra and Kacsuk, Peter and Kozlovszky, Miklos and Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andre and Fels, Gregor and Grunzke, Richard and Herres-Pawlis, Sonja and Kr{\"{u}}ger, Jens and Packschies, Lars and M{\"{u}}ller-Pfefferkorn, Ralph and Sch{\"{a}}fer, Patrick and Steinke, Thomas and Fabri, Anna Szikszay and Warzecha, Klaus and Wewior, Martin and Kohlbacher, Oliver}, biburl = {https://www.bibsonomy.org/bibtex/27914937876a82b79d3a138a78ff5dacf/mosgrid}, editor = {Simulations, Molecular}, interhash = {da4872e8506b90f3ec712bba846cbe01}, intrahash = {7914937876a82b79d3a138a78ff5dacf}, journal = {EGI User Forum, Book of Abstracts}, keywords = {Molecular Simulations}, pages = {94-95}, timestamp = {2013-10-29T14:08:50.000+0100}, title = {{A Science Gateway for Molecular Simulations}}, year = 2011 }