A PARALLEL COMPUTER FOR COMPUTATIONAL BIOLOGY

计算生物学的并行计算机

• 批准号: 6053571
• 负责人: PETER A KOLLMAN
• 金额: $ 30万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-04-14 至 2001-04-13
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6053571
• 关键词: biomedical equipment purchase; molecular biology information system; parallel processing

The goal of our research is touse computational methods to predict the structures and free energies of macromolecules and their complexes. To achieve this goal requires not only clever algorithms and methods to search both intramolecular and intermolecular conformational space, but methods to accurately evaluate the free energies of each of the structures generated. Our groups have been at the forefront of both searching and free energy evaluation and have made much progress on both fronts. However, our research progress is severely hampered by a lack of adequate computational resources and the proposed multiprocessor computer system would greatly enhance the research productivity of our research groups.

我们的研究目标是利用计算方法来预测大分子及其复合物的结构和自由能。为了实现这一目标，不仅需要聪明的算法和方法来搜索分子内和分子间的构象空间，还需要精确评估所生成的每个结构的自由能的方法。我们的小组一直处于搜索和自由能源评估的前沿，并在这两个方面都取得了很大进展。然而，由于缺乏足够的计算资源，我们的研究进展受到严重阻碍，而提出的多处理器计算机系统将大大提高我们研究小组的研究效率。