| 引用本文: | 陆文伟,黄日波,杜丽琴,韦宇拓.Dehouck-Gilis-Rooman 统计势能函数的简化[J].生物信息学,2013,11(1):22-28. |
| LU Wen-wei,HUANG Ri-bo,DU Li-qin,WEI Yu-tuo.Reduced representation of Dehouck-Gilis-Rooman potential function by selecting against decoy datasets[J].Chinese Journal of Bioinformatics,2013,11(1):22-28. |
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| Dehouck-Gilis-Rooman 统计势能函数的简化 |
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陆文伟1,2 ,黄日波2,3 ,杜丽琴3,韦宇拓3
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(1.广西大学数学与信息科学学院,广西 南宁530004;;2. 广西科学院,广西 南宁530007; ;3. 广西大学生命科学与技术学院,广西 南宁530004)
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| 摘要: |
| 统计有效能函数(Statistical effective energy function (SEEF))又称统计势能函数,来源于对已知蛋白质结构数据库进行的统计分析。近年来Dehouck-Gilis-Rooman (DGR) 小组通过将蛋白质结构的总体统计势能分解成低阶的势能项之和,提出了一种新型的统计势能函数,这种势能函数由有限个可加和的项组成。我们试图对这种势能函数进行简化,即通过诱导蛋白质数据库选择尽可能少的势能项,而且这些势能项的加和可满足一定的性能要求。结果我们得出了六组势能项组合,其性能可和DGR小组得出的势能项组合相媲美,但其势能项数目却大大减少,完全可用于蛋白质结构预测。 |
| 关键词: 诱导蛋白数据集,能量函数性能,蛋白质结构预测,统计有效能函数,富集 |
| DOI：10.3969/j.issn.1672-5565.2013-01.20130104 |
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| Reduced representation of Dehouck-Gilis-Rooman potential function by selecting against decoy datasets |
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LU Wen-wei1,2,HUANG Ri-bo2,3,DU Li-qin3,WEI Yu-tuo3
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(1.Science and Technology College of Mathematics and Imformation Sciences, Guangxi University, Nanning Guangxi 530004China;;2.Guangxi Academy of Sciences, Nanning Guangxi 530007,China; ;3. College of Life Science and Biotechnology, Guangxi University, Nanning Guangxi 530004,China)
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| Abstract: |
| Statistical effective energy function (SEEF) is derived from the statistical analysis of the database of known protein structures. Dehouck-Gilis-Rooman (DGR) group has recently created a new generation of SEEF in which the additivity of the energy terms was manifested by decomposing the total folding free energy into a sum of lower order terms. We tried to optimize the potential function based on their work. By using decoy datasets as screening filter,six new combinations of the energy terms were found to be comparable to DGR potential in performance test. |
| Key words: Decoy Dataset,Performance of Energy Function,Protein Structure Prediction,Statistical Effective Energy Function(SEEF),Enrichment |
