The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment.

Gregor Fels

Lars Packschies Georg Birkenheuer Dirk Blunk Sebastian Breuers André Brinkmann Ines dos Santos Vieira Gregor Fels Sandra Gesing Richard Grunzke Sonja Herres-Pawlis Oliver Kohlbacher Jens Krüger 0002 Martin Kruse Ulrich Lang 0002 Ralph Müller-Pfefferkorn Patrick Schäfer 0001 Tobias Schlemmer Thomas Steinke 0001 Klaus-Dieter Warzecha Andreas Zink The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. 3 2013 5 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-5-S1-O3 https://www.wikidata.org/entity/Q93576796 db/journals/jcheminf/jcheminf5S.html#PackschiesBBBBVFGGHK0KLMSSSWZ13

Sandra Gesing Richard Grunzke Jens Krüger 0002 Georg Birkenheuer Martin Wewior Patrick Schäfer 0001 Bernd Schuller Johannes Schuster Sonja Herres-Pawlis Sebastian Breuers Ákos Balaskó Miklos Kozlovszky Anna Szikszay Fabri Lars Packschies Péter Kacsuk Dirk Blunk Thomas Steinke 0001 André Brinkmann Gregor Fels Ralph Müller-Pfefferkorn René Jäkel Oliver Kohlbacher A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. 769-790 2012 10 J. Grid Comput. 4 https://doi.org/10.1007/s10723-012-9247-y https://www.wikidata.org/entity/Q57011772 db/journals/grid/grid10.html#GesingG0BWSSSHBBKFPKBSBFMJK12

Georg Birkenheuer Dirk Blunk Sebastian Breuers André Brinkmann Ines dos Santos Vieira Gregor Fels Sandra Gesing Richard Grunzke Sonja Herres-Pawlis Oliver Kohlbacher Jens Krüger 0002 Ulrich Lang 0002 Lars Packschies Ralph Müller-Pfefferkorn Patrick Schäfer 0001 Thomas Steinke 0001 Klaus-Dieter Warzecha Martin Wewior MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. 21 2012 4 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-4-S1-P21 https://www.wikidata.org/entity/Q45789350 db/journals/jcheminf/jcheminf4S.html#BirkenheuerBBBVFGGHK0LPMSSWW12

Dennis Kundisch Michael Sievers Andrea Zoyke Philipp Herrmann Michael Whittaker Marc Beutner Gregor Fels Johannes Magenheim Designing a web-based application to support Peer Instruction for very large Groups. 2012 ICIS http://aisel.aisnet.org/icis2012/proceedings/ResearchInProgress/30 conf/icis/2012 db/conf/icis/icis2012.html#KundischSZHWBFM12

Jens Krüger 0002 Gregor Fels Ion permeation simulations by Gromacs - an example of high performance molecular dynamics. 279-291 2011 23 Concurr. Comput. Pract. Exp. 3 https://doi.org/10.1002/cpe.1666 db/journals/concurrency/concurrency23.html#KrugerF11

Georg Birkenheuer Dirk Blunk Sebastian Breuers André Brinkmann Ines dos Santos Vieira Gregor Fels Sandra Gesing Richard Grunzke Sonja Herres-Pawlis Oliver Kohlbacher Nico Kruber Jens Krüger 0002 Ulrich Lang 0002 Lars Packschies Ralph Müller-Pfefferkorn Patrick Schäfer 0001 Hans-Günther Schmalz Thomas Steinke 0001 Klaus-Dieter Warzecha Martin Wewior MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. 14 2011 3 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-3-S1-P14 https://www.wikidata.org/entity/Q46412409 db/journals/jcheminf/jcheminf3S.html#BirkenheuerBBBVFGGHKK0LPMSSSWW11

Jens Krüger 0002 Georg Birkenheuer Dirk Blunk Sebastian Breuers André Brinkmann Gregor Fels Sandra Gesing Richard Grunzke Oliver Kohlbacher Nico Kruber Ulrich Lang 0002 Lars Packschies Ralph Müller-Pfefferkorn Sonja Herres-Pawlis Patrick Schäfer 0001 Hans-Günther Schmalz Thomas Steinke 0001 Klaus-Dieter Warzecha Martin Wewior Molecular simulation grid. 17 2011 3 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-3-S1-O17 https://www.wikidata.org/entity/Q49739781 db/journals/jcheminf/jcheminf3S.html#0002BBBBFGGKKLPMHSSSWW11

Brigitta Elsässer Gregor Fels Atomistic details of the phosphodiester cleavage of ribonuclease H. 25 2011 3 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-3-S1-P25 https://www.wikidata.org/entity/Q55450678 db/journals/jcheminf/jcheminf3S.html#ElsasserF11

Sandra Gesing Richard Grunzke Ákos Balaskó Georg Birkenheuer Dirk Blunk Sebastian Breuers André Brinkmann Gregor Fels Sonja Herres-Pawlis Péter Kacsuk Miklos Kozlovszky Jens Krüger 0002 Lars Packschies Patrick Schäfer 0001 Bernd Schuller Johannes Schuster Thomas Steinke 0001 Anna Szikszay Fabri Martin Wewior Ralph Müller-Pfefferkorn Oliver Kohlbacher Granular Security for a Science Gateway in Structural Bioinformatics. 2011 conf/iwsg/2011 IWSG-Life https://ceur-ws.org/Vol-819/paper8.pdf db/conf/iwsg/iwsg2011.html#GesingGBBBBBFHKK0PSSSSFWMK11

Igor Grbavac Oliver Koepler S. Dohmeyer-Fischer Gregor Fels Irina Sens Jan Brase Embedded infrastructure for primary data in chemistry. 8 2010 2 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-2-S1-P8 https://www.wikidata.org/entity/Q50328962 db/journals/jcheminf/jcheminf2S.html#GrbavacKDFSB10

Jens Krüger 0002 Gregor Fels Ion permeation through neuronal nAChR ion channel. 23 2010 2 J. Cheminformatics S-1 https://doi.org/10.1186/1758-2946-2-S1-O23 https://www.wikidata.org/entity/Q47119744 db/journals/jcheminf/jcheminf2S.html#0002F10

Oliver Niehörster André Brinkmann Gregor Fels Jens Krüger 0002 Jens Simon Enforcing SLAs in Scientific Clouds. 178-187 2010 CLUSTER https://doi.org/10.1109/CLUSTER.2010.42 https://doi.ieeecomputersociety.org/10.1109/CLUSTER.2010.42 conf/cluster/2010 db/conf/cluster/cluster2010.html#NiehorsterBFKS10 Georg Birkenheuer Sebastian Breuers André Brinkmann Dirk Blunk Gregor Fels Sandra Gesing Sonja Herres-Pawlis Oliver Kohlbacher Jens Krüger 0002 Lars Packschies Grid-Workflows in Molecular Science. 177-184 2010 Software Engineering (Workshops) conf/se/2010w db/conf/se/se2010w.html#BirkenheuerBBBFGHKKP10 https://dl.gi.de/handle/20.500.12116/20151 http://subs.emis.de/LNI/Proceedings/Proceedings160/article5482.html Jens Krüger 0002 Gregor Fels Potential of Mean Force of Ion Permeation through alpha7 nAChRIon Channel. 2009 IWPLS https://ceur-ws.org/Vol-513/paper06.pdf conf/iwsg/2009iwpls db/conf/iwsg/iwpls2009.html#0002F09

Laleh Alisaraie Lars A. Haller Gregor Fels A QXP-Based Multistep Docking Procedure for Accurate Prediction of Protein-Ligand Complexes. 1174-1187 2006 46 J. Chem. Inf. Model. 3 https://doi.org/10.1021/ci050343m https://www.wikidata.org/entity/Q83372797 db/journals/jcisd/jcisd46.html#AlisaraieHF06

Sabine Volbracht Gitta Domik Khatoun Shahrbabaki Gregor Fels An Example of Task Oriented Empirical Evaluations of 3D-Display Modes. 534-546 1998 4 J. Univers. Comput. Sci. 5 db/journals/jucs/jucs4.html#VolbrachDSF98 https://doi.org/10.3217/jucs-004-05-0534

Sabine Volbracht Gitta Domik Khatoun Shahrbabaki Gregor Fels How Effective are 3D Display Modes? 540-541 1997 conf/chi/1997 CHI db/conf/chi/chi97.html#VolbrachtDSF97 https://doi.org/10.1145/258549.259022 Sabine Volbracht Khatoun Shahrbabaki Gitta Domik Gregor Fels Perspective viewing, Anaglyph stereo or Shutter glass stereo? 192-193 1996 conf/vl/1996 VL db/conf/vl/vl1996.html#VolbrachtSDF96 https://doi.org/10.1109/VL.1996.545287 https://doi.ieeecomputersociety.org/10.1109/VL.1996.545287 Laleh Alisaraie Ákos Balaskó Marc Beutner Georg Birkenheuer Dirk Blunk Jan Brase Sebastian Breuers André Brinkmann S. Dohmeyer-Fischer Gitta Domik Brigitta Elsässer Anna Szikszay Fabri Sandra Gesing Igor Grbavac Richard Grunzke Lars A. Haller Sonja Herres-Pawlis Philipp Herrmann René Jäkel Péter Kacsuk Oliver Koepler Oliver Kohlbacher Miklós KozlovszkyMiklos Kozlovszky Nico Kruber Jens Krüger 0002 Martin Kruse Dennis Kundisch Ulrich Lang 0002 Johannes Magenheim Ralph Müller-Pfefferkorn Oliver Niehörster Lars Packschies Patrick Schäfer 0001 Tobias Schlemmer Hans-Günther Schmalz Bernd Schuller Johannes Schuster Irina Sens Khatoun Shahrbabaki Michael Sievers Jens Simon Thomas Steinke 0001 Ines dos Santos Vieira Sabine Volbracht Klaus-Dieter Warzecha Martin Wewior Michael Whittaker Andreas Zink Andrea Zoyke