A computer program is presented which determines the secondary structure of linear RNA molecules by simulating a hypothetical process of folding. This process implies the concept of 'nucleation centres', regions in RNA which locally trigger the folding. During the simulation, the RNA is allowed to fold into pseudoknotted structures, unlike all other programs predicting RNA secondary structure. The simulation uses published, experimentally determined free energy values for nearest neighbour base pair stackings and loop regions, except for new extrapolated values for loops larger than seven nucleotides. The free energy value for a loop arising from pseudoknot formation is set to a single, estimated value of 4.2 kcal/mole. Especially in the case of long RNA sequences, our program appears superior to other secondary structure predicting programs described so far, as tests on tRNAs, the LSU intron of Tetrahymena thermophila and a number of plant viral RNAs show. In addition, pseudoknotted structures are often predicted successfully. The program is written in mainframe APL and is adapted to run on IBM compatible PCs, Atari ST and Macintosh personal computers. On an 8 MHz 8088 standard PC without coprocessor, using STSC APL, it folds a sequence of 700 nucleotides in one and a half hour.

译文

提出了一种计算机程序,该程序通过模拟假想的折叠过程来确定线性RNA分子的二级结构。此过程暗示了 “成核中心” 的概念,即RNA中局部触发折叠的区域。在模拟过程中,与所有其他预测RNA二级结构的程序不同,允许RNA折叠成假结结构。模拟使用已发布的,实验确定的最近邻碱基对堆叠和环区域的自由能值,但大于七个核苷酸的环的新外推值除外。由假结形成产生的环的自由能值被设置为4.2 kcal/mole的单个估计值。特别是在长RNA序列的情况下,我们的程序似乎优于迄今为止描述的其他二级结构预测程序,如对trna,嗜热四膜虫的LSU内含子和许多植物病毒RNA的测试所示。此外,伪结网结构通常被成功预测。该程序以大型机APL编写,并适用于在IBM兼容pc,Atari ST和Macintosh个人计算机上运行。在没有协处理器的8 mhz 8088标准PC上,使用stscapl,它在一个半小时内折叠700个核苷酸的序列。

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