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在几秒钟内在GPU上聚合一百万个分子结构

Junyong Gao1, Mincong Wu1, Jun Liao1

  • 1Biomolecular Physics and Modeling Group, School of Physics, Huazhong University of Science and Technology, Wuhan, China.

Journal of computational chemistry
|August 15, 2024
PubMed
概括

我们开发了高效的GPU加速结构集群软件,用于生命科学. 这种工具显著加快了分子构造的分析速度,使得从大型数据集中更快地提取代表性状态.

关键词:
在 GPU 加速加速.K-medoids 方法的方法.分子动力学模拟模拟结构聚类结构聚类.

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