基于CGSP的计算化学e-Science的研究

Research on computational chemistry e-Science based on CGSP

针对计算化学中异构数据库、大型仪器设备和软件资源的共享问题,提出了基于CGSP的计算化学e-Science(简称e-Chemistry)科研支撑平台的总体架构.CGSP的功能性、可扩展性、健壮性和实用性等性质都为e-Chemistry支撑平台的建立提供可能.e-Chemistry支撑平台将会为化学家提供一个计算化学资源共享和学术交流的虚拟环境,有利于开展e-Science在计算化学领域的应用研究.此研究工作有望填补我国计算化学e-Science研究的空白,具有较好的示范应用和应用前景.

The paper presents a novel CGSP-based architecture of the scientific platform supporting e-Science in computational chemistry(e-Chemistry) to solve the share of heterogenous database,chemical instrument and equipment,and software.The functionality,extensibility,robustness and usability of CGSP provide the possibility for building e-Chemistry supporting platform.e-Chemistry platform provides a virtual environment to share resource for communicating among chemists.The result shows the research has a great application foreground and will supply the e-Chemistry gab in China.