首页 | 本学科首页   官方微博 | 高级检索  
相似文献
 共查询到18条相似文献,搜索用时 109 毫秒
1.
在蛋白质结构预测的研究中,一个重要的问题就是正确预测二硫键的连接,二硫键的准确预测可以减少蛋白质构像的搜索空间,有利于蛋白质的3D结构的预测。论文将一个蛋白质结构中二硫键的预测问题,等价为一个寻找图的最大权的匹配问题。图的顶点表示序列中的半胱氨酸残基,边连接每一顶点,表示一种可能的连接方式,边的权根据一个权值函数赋值,用EJ算法寻找具有最大权的匹配,则这个匹配对应二硫键的正确连接。应用这个方法对蛋白质结构的二硫键进行了预测并取得了良好的结果。  相似文献   

2.
蛋白质折叠问题就是从氨基酸序列中预测蛋白质的构象,该问题是生物信息学的一个突出问题。主要研究二维HP格点模型,它是用于模拟蛋白质折叠问题的一个具有代表性的简化模型,并且将蚁群算法用于求解该二维HP蛋白质的折叠问题。此外,在局部搜索机制中引入一种改进的牵引移动方法,这是一个提高蛋白质构象的有效方法。实验结果表明,针对较长的氨基酸序列,改进的带牵引移动的蚁群算法(ACO+)比ACO能够获得更低能量的构象,证明了所提出的改进蚁群算法是预测蛋白质结构的有效方法。  相似文献   

3.
张宇  张延松  陈红  王珊 《软件学报》2017,28(3):490-501
众核架构协处理器Xeon Phi成为新兴的主流高性能计算平台.对于数据库应用而言,内存分析处理是一种计算密集型负载,其主要的性能取决于大事实表与维表之间的内存外键连接性能.本文关注于一种相对于缓存相关的分区哈希连接算法和缓存不相关的无分区哈希连接算法的缓存友好型外键连接算法,以适应Xeon Phi协处理器较小的LLC和高并发线程的特点.通过挖掘OLAP模式中的代理键特征,基于键值匹配的哈希探测操作可以进一步简化为事实表与维表之间基于主-外键参照完整性约束的代理键参照访问,因此复杂的哈希表和CPU代价较高的哈希探测操作可以简化为通过映射外键值为代理键向量内存偏移地址的方法对代理向量直接访问.基于代理向量参照访问的外键连接算法能够简单并高效地应用于Xeon Phi协处理器平台,通过更多的核心和高并发线程来掩盖内存访问延迟.实验中对传统的哈希连接算法(无分区哈希连接算法和基数分区哈希连接算法)和基于代理向量参照技术的外键连接算法在Xeon E5-2650 v3 10核处理器平台和Xeon Phi 5110P 60核协处理器平台进行性能测试和比较,实验结果给出了主流的内存外键连接算法在不同数据集和不同平台上全面的性能特征.  相似文献   

4.
Toy模型蛋白质折叠问题是一个计算生物学中典型的NP难题。提出了一种随机扰动粒子群结合爬山优化的算法,应用二维Toy模型进行蛋白质折叠结构预测,在Fibonacci测试序列及真实蛋白质序列上的测试结果验证了算法的良好性能。  相似文献   

5.
PERM算法用来求解蛋白质折叠构形预测问题具有非常高的效率。本文介绍了PERM算法的思想,并详细介绍了一种我们改进的PERM算法。使用该算法求解蛋白质折叠构形预测的二维HP格点模型取得了相当好的计算结果。  相似文献   

6.
片段组装方法是从头预测蛋白质三维结构的一类重要方法.现有的基于序列相似的片段库质量限制了低同源目标的预测精度,所以寻找与天然结构更加拟合的已知蛋白质结构片段来构建高质量的片段库是片段组装方法的一项重要任务.本文利用SCOP数据库中的三维结构相似性,对SCOP的折叠模式进行预测,提取预测出的相同折叠模式的已知蛋白质结构的信息,生成保存残基信息的数据库(Vall库).然后将目标蛋白质序列分割成的残基片段与Vall库进行综合评价后生成一种新的片段库,该片段库可以用于一个骨架预测并行蚁群算法.将本文方法与蛋白质结构预测程序RosettaAbinitio的基于序列的片段库进行了比较,实验结果表明采用本文方法的片段库可以找到更接近天然构象的蛋白质结构.  相似文献   

7.
在面向大规模复杂数据的模式分类和识别问题中,绝大多数的分类器都遇到了维数灾难这一棘手的问题.在进行高维数据分类之前,基于监督流形学习的非线性降维方法可提供一种有效的解决方法.利用多项式逻辑斯蒂回归方法进行分类预测,并结合基于非线性降维的非监督流形学习方法解决图像以及非图像数据的分类问题,因而形成了一种新的分类识别方法.大量的实验测试和比较分析验证了本文所提方法的优越性.  相似文献   

8.
在面向大规模复杂数据的模式分类和识别问题中,绝大多数的分类器都遇到了维数灾难这一棘手的问题.在进行高维数据分类之前,基于监督流形学习的非线性降维方法可提供一种有效的解决方法.利用多项式逻辑斯蒂回归方法进行分类预测,并结合基于非线性降维的非监督流形学习方法解决图像以及非图像数据的分类问题,因而形成了一种新的分类识别方法.大量的实验测试和比较分析验证了本文所提方法的优越性.  相似文献   

9.
自适应局部线性降维方法   总被引:1,自引:0,他引:1  
高维数据降维方法已经被广泛应用在信息检索、模式识别、数据挖掘和人工智能等领域。针对目前流形学习方法的嵌入效果非常敏感于局部邻域的选取方式,提出一种自适应邻域选择的局部线性降维方法。该方法评估真实数据的固有维数,判断每一数据点的局部切方向,以便自适应地选择每一数据点的邻域数,使得不同数据集与邻域选取方式之间存在很好的自适应性,实现更好的降维效果。在人工生成数据集和医学数据上的仿真结果表明,该方法起到了良好的降维效果。  相似文献   

10.
在蛋白质空间结构预测中,二硫键的确定可以大大减少蛋白质构象的搜索空间。为提高二硫键预测的准确率,对形成二硫键的半胱氨酸及其周围的氨基酸残基在蛋白质二级结构形成上的偏性进行了分析,并提出将蛋白质二级结构信息加入到BP神经网络预测模型的输入编码信息中。研究对象为从SWISS-PROT数据库中选取的252条蛋白质序列,随机均分4组,对预测准确率进行4-交叉验证。各项准确率均比未加入蛋白质二级结构信息前,有明显提高。结果表明,结合蛋白质二级结构信息的编码方式是可行且有效的。  相似文献   

11.
Recent work has shown that trehalose can facilitate and inhibit protein folding, but little is known about the molecular basis of these effects. Molecular-level insights into how the osmolyte affects protein folding are of significance for the rational design of small molecular additives for enhancing or hindering the folding of proteins. To investigate the molecular mechanisms of the facilitation and inhibition effects of trehalose on protein folding, molecular dynamics (MD) simulation of a beta-hairpin peptide (Trp-Arg-Tyr-Tyr-Glu-Ser-Ser-Leu-Glu-Pro-Glu-Pro-Asp) in different trehalose concentrations (0-0.26 mol/L) is performed using an all-atom model. It is found that at a proper trehalose concentration (0.065 mol/L), the peptide folds faster than that in water, but it cannot fold to the beta-hairpin at higher trehalose concentrations. Free energy landscape analysis indicates the presence of three intermediate states in both pure water and in 0.065 mol/L trehalose, but the potential energy barriers in the folding pathway decrease greatly in 0.065 mol/L trehalose, so the peptide folding is facilitated. Moreover, at this trehalose concentration, there is a favorable balance between the peptide backbone hydrogen bonds (H-bonds) and the peptide-trehalose H-bonds, leading to the stabilization of the folded peptide. At higher trehalose concentrations, however, trehalose molecules cluster in the peptide region and interact with the peptide via many H-bonds that prevent the peptide from folding to its native structure. The energy landscape analysis indicates that the potential energy barriers increase so greatly that the peptide cannot overcome it, getting trapped in a local free energy basin. The work reported herein has elucidated the molecular mechanism of the peptide folding in the presence of trehalose.  相似文献   

12.
One of the most important interactions responsible for protein folding and stability are hydrogen bonds between peptide groups. There is a constant competition between the water molecules and peptide groups in a hydrogen bond formation. Also side-chains take part in this process by reducing hydration of peptide group (shielding effect) that promotes the protein folding. In this paper, a new approach to take into account a shielding effect is presented. A modification of the energy function is derived and incorporated into the UNited RESidue (UNRES) force field. Canonical Molecular Dynamics and Replica Exchange Molecular Dynamics with UNRES force field is applied to study the influence of this effect on protein structure, folding kinetics and free energy landscapes. The results of test calculations suggest that even small contribution of this effect into energy function changes force field behavior as well as speeds up the folding process significantly.  相似文献   

13.
脯氨酸肽键数据集的构建   总被引:1,自引:0,他引:1  
由分辨率<0.25nm,同一性(identity)<30%的2401条肽链中计算提取了全部顺式与反式脯氨酸肽键的位置,数目分别为1221个与26401个,从而建立了一个较大规模的脯氨酸肽键数据集。统计分析了该数据集的基本特征:肽键N端残基的分布、N端残基的二面角统计、在二级结构中的分布情况、顺式肽键在脯氨酸肽键中所占比例。此数据集对于进一步研究顺反X-Pro肽键的结构、与氨基酸序列之间的关系,以及肽链折叠动力学具有重要作用。  相似文献   

14.
基于两层分类器的半胱氨酸氧化还原状态预测方法   总被引:1,自引:1,他引:0  
提出了两层混合分类器来预测蛋白质半胱氨酸氧化还原状态,第一层总体线性分类器利用氨基酸百分含量作为输入信息,第二层局部SVM分类器利用半胱氨酸周围局部序列作为输入信息。以2002年4月份的PISCES culled PDB数据库中的 639条蛋白质多肽链作为研究对象,共含有584条二硫键,2 904个半胱氨酸。经严格的折叠刀方法检验,预测半胱氨酸的氧化还原状态准确率最高可达84.1%(半胱氨酸水平)和80.1%(蛋白质水平)。结果表明这种将蛋白质总体信息与局部上下文序列信息结合起来构建的两层混和分类器具有较高的预测准确率。研究结果也表明总体氨基酸百分含量和半胱氨酸周围局部序列都携带有二硫键形成的相关信息,暗示了半胱氨酸是否形成二硫键不但取决于蛋白质全局的结构信息同时也受到局部序列信息的影响。  相似文献   

15.
The unfolding of a protein can be described as a transition from a predominantly rigid, folded structure to an ensemble of denatured states. During unfolding, the hydrogen bonds and salt bridges break, destabilizing the secondary and tertiary structure. Our previous work shows that the network of covalent bonds, salt bridges, hydrogen bonds, and hydrophobic interactions forms constraints that define which regions of the native protein are flexible or rigid (structurally stable). Here, we test the hypothesis that information about the folding pathway is encoded in the energetic hierarchy of non-covalent interactions in the native-state structure. The incremental thermal denaturation of protein structures is simulated by diluting the network of salt bridges and hydrogen bonds, breaking them one by one, from weakest to strongest. The structurally stable and flexible regions are identified at each step, providing information about the evolution of flexible regions during denaturation. The folding core, or center of structure formation during folding, is predicted as the region formed by two or more secondary structures having the greatest stability against denaturation. For 10 proteins with different architectures, we show that the predicted folding cores from this flexibility/stability analysis are in good agreement with those identified by native-state hydrogen-deuterium exchange experiments.  相似文献   

16.
A protein consists of linearly combined amino acids via peptide bonds, and an amino acid consists of atoms. It is known that the geometric structure of a protein is the primary factor which determines the functions of the protein.Given the atomic complex of a protein, one of the most important geometric structures of a protein is its molecular surface since this distinguishes between the interior and exterior of the protein and plays an important role in protein folding, docking, interactions between proteins, and other functions.This paper presents an algorithm for the precise and efficient computation of the molecular surface of a protein, using a recently proposed geometric construct called the β-shape based on the Voronoi diagram of atoms in a protein. Given a Voronoi diagram of atoms, based on the Euclidean distance from the atom surfaces, the proposed algorithm first computes the β-shape with an appropriate sized probe. Then, the molecular surface is computed by employing a blending operation on the atomic complex of the protein. In this paper, it is also shown that for a given Voronoi diagram of atoms, the multiple molecular surfaces can be computed by using various sized probes.  相似文献   

17.
Trapping folding intermediates of cystinyl proteins by covalent modification of free sulfhydryl groups provides the opportunity for isolation, purification, and structural elucidation of individual species. The disulfide structure of the intermediates, coupled with their temporal abundance, provides a 'snapshot' of the pathway experienced by the refolding protein in a particular medium. Here, intermediates of cystinyl proteins containing free cysteines are trapped by cyanylation through reaction with an acidic (pH 3.0) solution of 1-cyano-4-dimethylamino-pyridinium (CDAP) tetrafluoroborate. The cyanylated species are separated by reversed-phase high-performance liquid chromatography, where the resulting chromatogram gives a visual indication of the distribution of intermediates at a designated time after commencing the refolding process. The disulfide structure of an intermediate can be determined by cleaving its cyanylated derivative and by mass mapping of the resulting fragments to the sequence of the original protein. Cleavage of a cyanylated species represented by any given peak in the chromatogram is achieved by treatment of that fraction with 1M NH4OH at room temperature for 1 h; the resulting fragments are analyzed by matrix-assisted laser desorption ionization (MALDI) or electrospray mass spectrometry. Examples will be presented from in vitro refolding experiments with human epidermal growth factor (hEGF), for which more than 10 folding intermediates were isolated and identified at different time points, and a mutant of insulin-like growth factor-I, for which three intermediates were isolated and identified.  相似文献   

18.
A sparser but more efficient connection rule (called a bond-cutoff method) for a simplified alpha-carbon coarse-grained elastic network model is presented. One of conventional connection rules for elastic network models is the distance-cutoff method, where virtual springs connect an alpha-carbon with all neighbor alpha-carbons within predefined distance-cutoff value. However, though the maximum interaction distance between alpha-carbons is reported as 7 angstroms, this cutoff value can make the elastic network unstable in many cases of protein structures. Thus, a larger cutoff value (>11 angstroms) is often used to establish a stable elastic network model in previous researches. To overcome this problem, a connection rule for backbone model is proposed, which satisfies the minimum condition to stabilize an elastic network. Based on the backbone connections, each type of chemical interactions is considered and added to the elastic network model: disulfide bonds, hydrogen bonds, and salt-bridges. In addition, the van der Waals forces between alpha-carbons are modeled by using the distance-cutoff method. With the proposed connection rule, one can make an elastic network model with less than 7 angstroms distance cutoff, which can reveal protein flexibility more sharply. Moreover, the normal modes from the new elastic network model can reflect conformational changes of a given protein better than ones by the distance-cutoff method. This method can save the computational cost when calculating normal modes of a given protein structure, because it can reduce the total number of connections. As a validation, six example proteins are tested. Computational times and the overlap values between the conformational change and infinitesimal motion calculated by normal mode analysis are presented. Those animations are also available at UMass Morph Server (http://biomechanics.ecs.umass.edu/umms.html).  相似文献   

设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号