Shenzhen Jingtai Technology Co., Ltd.

Yongpan Chen

Jian Ma

Yang Liu

Shuhao Wen

Lipeng Lai

Peiyu Zhang

Fei Han

Xuekun Shi

Wanchao Zhang

Cuihua Song

The invention belongs to the technical field of the molecular force field and particularly relates to a computing task management and analysis system for molecular force field parameter building and an operation method thereof. The system comprises a computing result analysis module and a computing task management module, the computing result analysis module is connected with the computing task management module, and the computing task management module is connected with a force field building computing server through a cloud computing interface. The operation method comprises: (1) selecting a molecular force field building computing templates; (2) selecting a computing task submitting platform and submitting computing tasks; (3) retrieving computing results; and (4) analyzing the computing results. According to the invention, since force field building system users mainly including researchers do not have powerful open interface development capacity commonly, a convenient cloud computing calling interface is provided, and the force field building speed is improved; the system provides full-view and visual effects; an interactive analysis mode is provided for the force field building computing results, which facilitates quick location of a computing exception; and automatic task processing and analysis are supported.

Computing task management and analysis system for molecular force field parameter building and operation method thereof

The invention belongs to the technical field of drug crystal analysis, and particularly relates to a drug crystal structure landscape analysis system and a landscape analysis method thereof. The drug crystal structure landscape analysis system calls a cloud computing interface to calculate the energy of input crystals through an algorithm deployed in the cloud in advance, and an energy-density space group landscape array diagram of the crystals is generated according to the computation results returned; and analysis is selectively carried out as needed, result reports arc analyzed and summarized as a final report, and the final report is converted into a text document. The drug crystal structure landscape analysis system and the landscape analysis method thereof satisfy the drug crystal structure analysis requirements in the new technology background, and can analyze a large quantity of crystals which are formed by a certain drug molecule and have different structures.

Drug crystal structure landscape analysis system and landscape analysis method thereof

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Guangdong, China

Yongpan Chen