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高性能计算架构上蛋白质折叠问题的软计算技术

Soft Computing Techniques for the Protein Folding Problem on High Performance Computing Architectures.

作者信息

Llanes Antonio, Muñoz Andrés, Bueno-Crespo Andrés, García-Valverde Teresa, Sánchez Antonia, Arcas-Túnez Francisco, Pérez-Sánchez Horacio, Cecilia José M

机构信息

Computer Science Department, Bioinformatics and High Performance Computing Research Group (BIOHPC), Universidad Católica San Antonio de Murcia (UCAM), Campus de los Jerónimos, s/n Guadalupe 30107 (Murcia), Spain.

出版信息

Curr Drug Targets. 2016;17(14):1626-1648. doi: 10.2174/1389450117666160201114028.

Abstract

The protein-folding problem has been extensively studied during the last fifty years. The understanding of the dynamics of global shape of a protein and the influence on its biological function can help us to discover new and more effective drugs to deal with diseases of pharmacological relevance. Different computational approaches have been developed by different researchers in order to foresee the threedimensional arrangement of atoms of proteins from their sequences. However, the computational complexity of this problem makes mandatory the search for new models, novel algorithmic strategies and hardware platforms that provide solutions in a reasonable time frame. We present in this revision work the past and last tendencies regarding protein folding simulations from both perspectives; hardware and software. Of particular interest to us are both the use of inexact solutions to this computationally hard problem as well as which hardware platforms have been used for running this kind of Soft Computing techniques.

摘要

在过去的五十年里,蛋白质折叠问题得到了广泛研究。了解蛋白质整体形状的动力学及其对生物功能的影响,有助于我们发现新的、更有效的药物来治疗具有药理学相关性的疾病。不同的研究人员开发了不同的计算方法,以便从蛋白质序列预测其原子的三维排列。然而,这个问题的计算复杂性使得必须寻找新的模型、新颖的算法策略和硬件平台,以便在合理的时间范围内提供解决方案。在这项综述工作中,我们从硬件和软件两个角度介绍了蛋白质折叠模拟的过去和最新趋势。我们特别感兴趣的是对这个计算难题使用不精确解,以及哪些硬件平台被用于运行这类软计算技术。

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