@inproceedings{GesingKacsukKozlovszkyetal.2011, 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 Szikszay Fabri, Anna and Warzecha, Klaus Dieter and Wewior, Martin and Kohlbacher, Oliver}, title = {A Science Gateway for Molecular Simulations}, series = {EGI (European Grid Infrastructure) User Forum 2011, Book of Abstracts}, booktitle = {EGI (European Grid Infrastructure) User Forum 2011, Book of Abstracts}, pages = {94 -- 95}, year = {2011}, language = {en} } @inproceedings{GesingGrunzkeBalaskoetal.2011, author = {Gesing, Sandra and Grunzke, Richard and Balasko, Akos and Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andr{\´e} and Fels, Gregor and Herres-Pawlis, Sonja and Kacsuk, Peter and Kozlovszky, Miklos and Kr{\"u}ger, Jens and Packschies, Lars and Sch{\"a}fer, Patrick and Schuller, Bernd and Schuster, Johannes and Steinke, Thomas and Szikszay Fabri, Anna and Wewior, Martin and M{\"u}ller-Pfefferkorn, Ralph and Kohlbacher, Oliver}, title = {Granular Security for a Science Gateway in Structural Bioinformatics}, series = {Proc. IWSG-Life 2011}, booktitle = {Proc. IWSG-Life 2011}, year = {2011}, language = {en} } @inproceedings{BirkenheuerBlunkBreuersetal.2011, author = {Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andre and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kr{\"u}ger, Jens and Lang, Ulrich and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Schuster, Johannes and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {MoSGrid: Progress of Workflow driven Chemical Simulations}, series = {Proc. of Grid Workflow Workshop 2011, Cologne, Germany}, volume = {826}, booktitle = {Proc. of Grid Workflow Workshop 2011, Cologne, Germany}, publisher = {CEUR Workshop Proceedings}, year = {2011}, language = {en} } @misc{BirkenheuerBlunkBreuersetal.2010, author = {Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andr{\´e} and d. Santos Vieira, I. and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kruber, Nico and Kr{\"u}ger, Jens and Lang, U. and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Schmalz, Hans-G{\"u}nther and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {MoSGrid - A Molecular Simulation Grid as a new tool in Computational Chemistry, Biology and Material Science}, series = {6. German Conference on Chemoinformatics}, journal = {6. German Conference on Chemoinformatics}, year = {2010}, language = {en} } @inproceedings{KruegerBirkenheuerBlunketal.2010, author = {Kr{\"u}ger, Jens and Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andr{\´e} and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kruber, Nico and Lang, U. and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Schmalz, Hans-G{\"u}nther and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {Molecular Simulation Grid}, series = {6. German Conference on Chemoinformatics}, booktitle = {6. German Conference on Chemoinformatics}, publisher = {Gesellschaft Deutscher Chemiker (GDCh)}, year = {2010}, language = {en} } @article{BirkenheuerBlunkBreuersetal.2011, author = {Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andre and dos Santos Vieira, Ines and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kr{\"u}ger, Jens and Lang, Ulrich and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Schmalz, Hans-G{\"u}nther and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {A Molecular Simulation Grid as new tool for Computational Chemistry, Biology and Material Science}, series = {Journal of Cheminformatics 2011}, volume = {3}, journal = {Journal of Cheminformatics 2011}, number = {Suppl 1}, doi = {10.1186/1758-2946-3-S1-P14}, year = {2011}, language = {en} } @article{BirkenheuerBlunkBreuersetal.2012, author = {Birkenheuer, Georg and Blunk, Dirk and Breuers, Sebastian and Brinkmann, Andr{\´e} and dos Santos Vieira, Ines and Fels, Gregor and Gesing, Sandra and Grunzke, Richard and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Kr{\"u}ger, Jens and Lang, Ulrich and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Steinke, Thomas and Warzecha, Klaus Dieter and Wewior, Martin}, title = {MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment}, series = {Journal of Cheminformatics}, volume = {4}, journal = {Journal of Cheminformatics}, number = {Suppl 1}, doi = {10.1186/1758-2946-4-S1-P21}, pages = {21}, year = {2012}, language = {en} } @article{GesingGrunzkeKruegeretal.2012, author = {Gesing, Sandra and Grunzke, Richard and Kr{\"u}ger, Jens and Birkenheuer, Georg and Wewior, Martin and Sch{\"a}fer, Patrick and Schuller, Bernd and Schuster, Johannes and Herres-Pawlis, Sonja and Breuers, Sebastian and Balasko, Akos and Kozlovszky, Miklos and Szikszay Fabri, Anna and Packschies, Lars and Kacsuk, Peter and Blunk, Dirk and Steinke, Thomas and Brinkmann, Andr{\´e} and Fels, Gregor and M{\"u}ller-Pfefferkorn, Ralph and J{\"a}kel, Ren{\´e} and Kohlbacher, Oliver}, title = {A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics}, series = {Journal of Grid Computing}, journal = {Journal of Grid Computing}, year = {2012}, language = {en} } @article{KruegerGrunzkeGesingetal., author = {Kr{\"u}ger, Jens and Grunzke, Richard and Gesing, Sandra and Breuers, Sebastian and Brinkmann, Andr{\´e} and de la Garza, Luis and Kohlbacher, Oliver and Kruse, Martin and Nagel, Wolfgang and Packschies, Lars and M{\"u}ller-Pfefferkorn, Ralph and Sch{\"a}fer, Patrick and Sch{\"a}rfe, Charlotta and Steinke, Thomas and Schlemmer, Tobias and Warzecha, Klaus Dieter and Zink, Andreas and Herres-Pawlis, Sonja}, title = {The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations}, series = {Journal of Chemical Theory and Computation}, volume = {10}, journal = {Journal of Chemical Theory and Computation}, number = {6}, doi = {10.1021/ct500159h}, pages = {2232 -- 2245}, language = {en} } @article{GrunzkeBreuersGesingetal.2013, author = {Grunzke, Richard and Breuers, Sebastian and Gesing, Sandra and Herres-Pawlis, Sonja and Kruse, Martin and Blunk, Dirk and de la Garza, Luis and Packschies, Lars and Sch{\"a}fer, Patrick and Sch{\"a}rfe, Charlotta and Schlemmer, Tobias and Steinke, Thomas and Schuller, Bernd and M{\"u}ller-Pfefferkorn, Ralph and J{\"a}kel, Ren{\´e} and Nagel, Wolfgang and Atkinson, Malcolm and Kr{\"u}ger, Jens}, title = {Standards-based metadata management for molecular simulations}, series = {Concurrency and Computation: Practice and Experience}, journal = {Concurrency and Computation: Practice and Experience}, doi = {10.1002/cpe.3116}, year = {2013}, language = {en} }