A general ab initio quantum chemistry package.
Published in Chapter:
UNICORE: A Middleware for Life Sciences Grid
Piotr Bala (ICM University of Warsaw and Copernicus University, Poland), Kim Baldridge (University of Zurich, Switzerland), Emilio Benfenati (Istituto Mario Negri, Italy), Mose Casalegno (Istituto Mario Negri, Italy), Uko Maran (University of Tartu, Estonia), and Lukasz Miroslaw (University of Zürich, Switzerland)
Copyright: © 2009
|Pages: 29
DOI: 10.4018/978-1-60566-374-6.ch030
Abstract
This chapter provides an overview of Grid middleware and applications related to biomedical and life sciences disciplines. Various technologies, including web-based solutions, are presented. One of the solutions, the UNICORE framework, in its recent version implements key grid standards and specifications. The system architecture and capabilities, such as security, workflow and data management are described. Special attention is given to the idea of a ‘gridbean’, which expands the UNICORE use for different applications. Examples of gridbeans are provided and the capabilities of UNICORE are illustrated through specific examples built using this grid middleware. In particular, the Chemomentum workbench and its use for in-silico design and modeling in chemistry and life sciences are both described.