Molecular docking aims to predict possible drug candidates for many diseases, and it is computationally intensive. Particularly, in simulating the ligand-receptor binding process, the binding pocket of the receptor is divided into subcubes, and when the ligand is docked into all cubes, there are many molecular docking tasks, which are extremely time-consuming. In this study, we propose a heterogeneous parallel scheme of molecular docking for the binding process of ligand to receptor to accelerate simulating. The parallel scheme includes two layers of parallelism, a coarse-grained layer of parallelism implemented in the message-passing interface (MPI) and a fine-grained layer of parallelism focused on the graphics processing unit (GPU). At the coarse-grain layer of parallelism, a docking task inside one lattice is assigned to one unique MPI process, and a grouped master-slave mode is used to allocate and schedule the tasks. Meanwhile, at the fine-gained layer of parallelism, GPU accelerators undertake the computationally intensive computing of scoring functions and related conformation spatial transformations in a single docking task. The results of the experiments for the ligand-receptor binding process show that on a multicore server with GPUs the parallel program has achieved a speedup ratio as high as 45 times in flexible docking and as high as 54.5 times in semiflexible docking, and on a distributed memory system, the docking time for flexible docking and that for semiflexible docking gradually decrease as the number of nodes used in the parallel program gradually increases. The scalability of the parallel program is also verified in multiple nodes on a distributed memory system and is approximately linear.
With the continuous deepening of the population aging degree, the pressure on social pensions has gradually increased, and the problem of pensions has become a must to be solved. With the development of science and technology, people's living standard is constantly improving. The demand of the elderly group for old-age service is not only limited to the basic daily life of individuals before; it is moving toward the need for services that make people happier and healthier, how to integrate modern science and technology with the old-age service industry to make it serve the old-age industry better. This research is about constructing and evaluating the intelligent supply chain of Chinese old-age service. Based on the research results of previous scholars, this paper divides the construction of the intelligent supply chain of China endowment service into four aspects: policy aspect, economic aspect, social aspect, and technical aspect; the four significant aspects are divided into the first-level indicators, and 16 second-level indicators are divided under the first-level indicators. The importance and satisfaction of each evaluation index were obtained by distributing questionnaires to the managers who study the supply chain and the employees who are related to the old-age service. After the reliability analysis, the IPA quadrant analysis chart of the evaluation index was constructed using importance-performance analysis. The index of constructing an intelligent supply chain system for China old-age service is given priority, the supply chain system of China old-age service is further improved, and the social security of China old-age service is enlarged.
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