计算机技术与发展2025，Vol.35Issue(7)：41-47,7.DOI:10.20165/j.cnki.ISSN1673-629X.2025.0040
基于OpenStack云平台的蛋白质折叠模拟计算方法
Protein Folding Simulation Computation Method Based on OpenStack Cloud Platform
摘要
Abstract
In the field of protein science,the speed and accuracy of protein folding simulation have always been the focus and difficulty.In order to effectively improve the efficiency of protein folding simulation calculation,we propose a protein folding simulation calculation method based on OpenStack cloud platform.The HP lattice model is used to simplify the protein folding process,and the complex amino acid chain is abstracted into a combination of black and white spheres,thus reducing the computational complexity.In the calculation process,an improved PERM algorithm is used to calculate the weight of each ball,which can evaluate the energy system in the folding process more accurately.In addition,with the powerful computing power of OpenStack cloud platform,the folding calculation task of amino acid chain is allocated to multiple computing nodes for parallel processing,which greatly improves the computing speed.Each compute node returns its temporary results,which are eventually summarized and output as the final fold result.Experiments show that the energy calculated by the proposed method is consistent with the minimum energy,and the calculation time is obviously better than that of the PERM algorithm.The folding result is consistent with the existing optimal folding situation,and the calculation time is shorter,which improves the simulation efficiency of protein folding.关键词
云计算/蛋白质折叠/模拟计算/格点模型/OpenStack集群Key words
cloud computing/protein folding/simulation computing/lattice model/OpenStack cluster分类
信息技术与安全科学引用本文复制引用
徐胜超,周继鹏,吕峻闽..基于OpenStack云平台的蛋白质折叠模拟计算方法[J].计算机技术与发展,2025,35(7):41-47,7.基金项目
国家自然科学基金项目资助(61972444) （61972444）
广东省普通高校青年创新人才项目资助(2023KQNCX120) （2023KQNCX120）
广州华商学院校级重点培育科研项目资助(2024HSZD01) （2024HSZD01）
