The MoSGrid Science Gateway 鈥?A Complete Solution for Molecular Simulations
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- 作者：Jens Kr眉ger ; Richard Grunzke ; Sandra Gesing ; Sebastian Breuers ; Andr茅 Brinkmann ; Luis de la Garza ; Oliver Kohlbacher ; Martin Kruse ; Wolfgang E. Nagel ; Lars Packschies ; Ralph M眉ller-Pfefferkorn ; Patrick Sch盲fer ; Charlotta Sch盲rfe ; Thomas Steinke ; Tobias Schlemmer ; Klaus Dieter Warzecha ; Andreas Zink ; Sonja Herres-Pawlis
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2014
- 出版时间：June 10, 2014
- 年：2014
- 卷：10
- 期：6
- 页码：2232-2245
- 全文大小：546K
- 年卷期：v.10,no.6(June 10, 2014)
- ISSN：1549-9626
文摘
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.