期刊
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
卷 10, 期 3, 页码 -出版社
WILEY
DOI: 10.1002/wcms.1449
关键词
database; molecular dynamics simulation; web-based graphical user interface
资金
- Spanish Ministry of Science and Innovation [RTI2018-096704-B-100]
- Catalan Government [2017-SGR-134]
- Instituto de Salud Carlos III-Instituto Nacional de Bioinformatica (Fondo Europeo de Desarrollo Regional, FEDER) [ISCIII PT 17/0009/0007]
- Instituto de Salud Carlos III-Instituto Nacional de Bioinformatica (Biomolecular and Bioinformatics Resources Platform)
- European Union [ElixirExcelerate: 676559, BioExcel2: 823830 ERC PoC:812850]
- MINECO Severo Ochoa Award of Excellence from the Government of Spain
New hardware, massively parallel and graphical processing unit-based computers in particular, has boosted molecular simulations to levels that would be unthinkable just a decade ago. At the classical level, it is now possible to perform atomistic simulations with systems containing over 10 million atoms and to collect trajectories extending to the millisecond range. Such achievements are moving biosimulations into the mainstream of structural biology research, complementary to the experimental studies. The drawback of this impressive development is the management of data, especially at a time where the inherent value of data is becoming more apparent. In this review, we summarize the main characteristics of (bio)simulation data, how we can store them, how they can be reused for new, unexpected projects, and how they can be transformed to make them FAIR (findable, accessible, interoperable and reusable). This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Computer and Information Science > Databases and Expert Systems Computer and Information Science > Visualization
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据