%0 Journal Article %1 doi:10.1021/ct500159h %A Krüger, Jens %A Grunzke, Richard %A Gesing, Sandra %A Breuers, Sebastian %A Brinkmann, André %A de la Garza, Luis %A Kohlbacher, Oliver %A Kruse, Martin %A Nagel, Wolfgang E. %A Packschies, Lars %A Müller-Pfefferkorn, Ralph %A Schäfer, Patrick %A Schärfe, Charlotta %A Steinke, Thomas %A Schlemmer, Tobias %A Warzecha, Klaus Dieter %A Zink, Andreas %A Herres-Pawlis, Sonja %D 2014 %J Journal of Chemical Theory and Computation %K chemistry dynamics mechanics molecular physics quantum software statistical unread %N 6 %P 2232-2245 %R 10.1021/ct500159h %T The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations %U http://pubs.acs.org/doi/abs/10.1021/ct500159h %V 10 %X The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design.

@article{doi:10.1021/ct500159h, abstract = { The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design. }, added-at = {2014-06-29T02:38:08.000+0200}, author = {Krüger, Jens and Grunzke, Richard and Gesing, Sandra and Breuers, Sebastian and Brinkmann, André and de la Garza, Luis and Kohlbacher, Oliver and Kruse, Martin and Nagel, Wolfgang E. and Packschies, Lars and Müller-Pfefferkorn, Ralph and Schäfer, Patrick and Schärfe, Charlotta and Steinke, Thomas and Schlemmer, Tobias and Warzecha, Klaus Dieter and Zink, Andreas and Herres-Pawlis, Sonja}, biburl = {https://www.bibsonomy.org/bibtex/2516cd96a0c582e10c1c587d728b8e066/drmatusek}, doi = {10.1021/ct500159h}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct500159h}, interhash = {ea3930e1db1f3b89594b8822df6bcc12}, intrahash = {516cd96a0c582e10c1c587d728b8e066}, journal = {Journal of Chemical Theory and Computation}, keywords = {chemistry dynamics mechanics molecular physics quantum software statistical unread}, month = jun, number = 6, pages = {2232-2245}, timestamp = {2014-06-29T02:38:08.000+0200}, title = {The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations}, url = {http://pubs.acs.org/doi/abs/10.1021/ct500159h}, volume = 10, year = 2014 }