The invention discloses a grid-based
computational chemistry application integrated
system, which comprises distributed
chemical resource modules, a grid
middleware module and an operation interface module. The
chemical resource modules are distributed at different grid nodes and include computing resources provided with
computational chemistry application software and
chemistry knowledge units with conceptions and methods relative to the
chemistry field. The grid
middleware module realizes share and
collaboration of resources, forms a computing platform having performance higher than that of the single
machine, and comprises a service interface unit, an operation dispatching unit and a
knowledge base unit. The operation interface module comprises a molecular modeling unit for transforming molecular models into data structures inside computers, a molecular
visualization unit for displaying three-dimensional structure of molecules, an operation managing unit for assisting users to submit operations to the grid and monitoring, operating and downloading the operations, and a management
community unit. Molecular modeling,
visualization, computing and result acquisition can be realized for users by the
system, so that the users enjoy the convenient one-stop service.