A Science Gateway Getting Ready for Serving the International Molecular Simulation Community
Sandra Gesing, Sonja Herres‐Pawlis, Georg Birkenheuer, André Brinkmann, Richard Grunzke, Péter Kacsuk, Oliver Kohlbacher, Miklós Kozlovszky, Jens Krüger, R. Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke · 2012
The project MoSGrid (Molecular Simulation Grid) has been developing a web-based science gateway supporting the community with various services for quantum chemistry, molecular modeling, and docking.Users gain access to distributed computing infrastructures (DCIs) via intuitive user interfaces for sophisticated tools, specialized workflows, and distributed repositories.Currently, the MoSGrid community consists of about 120 users from a number of fields related to chemistry and bioinformatics located in Germany.However, the underlying security infrastructure is generally applicable and can be deployed in arbitrary projects.