MoSGrid科学网关——分子模拟的完整解决方案。
The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations.
作者信息
Krüger Jens, Grunzke Richard, Gesing Sandra, Breuers Sebastian, Brinkmann André, de la Garza Luis, Kohlbacher Oliver, Kruse Martin, Nagel Wolfgang E, Packschies Lars, Müller-Pfefferkorn Ralph, Schäfer Patrick, Schärfe Charlotta, Steinke Thomas, Schlemmer Tobias, Warzecha Klaus Dieter, Zink Andreas, Herres-Pawlis Sonja
机构信息
Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.
Center for Information Services and High Performance Computing, Technische Universität Dresden , Zellescher Weg 12-14, 01069 Dresden, Germany.
出版信息
J Chem Theory Comput. 2014 Jun 10;10(6):2232-45. doi: 10.1021/ct500159h. Epub 2014 May 19.
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.
MoSGrid门户为具有各种背景和经验水平的科学家提供了一种在分布式计算基础设施上进行高质量分子模拟的方法。用户友好的Web界面确保了该领域中成熟的现代化学模拟应用程序易于使用。使用带有元数据注释的定义明确的工作流程，在良好实验室规范的意义上极大地提高了模拟的可重复性。MoSGrid科学网关支持量子化学（QC）、分子动力学（MD）和对接等领域的应用。本文介绍了开源的MoSGrid架构以及从其设计中吸取的经验教训。
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