高性能计算构架中软计算技术应用于蛋白质折叠问题

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

Volume: 17 Issue: 14

Author(s): Antonio Llanes, Andrés Muñoz, Andrés Bueno-Crespo, Teresa García-Valverde, Antonia Sánchez, Francisco Arcas-Túnez and Horacio Pérez-Sánchez and José M. Cecilia

Affiliation:

关键词: 软计算，蛋白质折叠问题、蛋白质结构预测、并行计算、分布式计算、算法、高性能计算

摘要: 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.

Cite this article as:

Antonio Llanes, Andrés Muñoz, Andrés Bueno-Crespo, Teresa García-Valverde, Antonia Sánchez, Francisco Arcas-Túnez and Horacio Pérez-Sánchez and José M. Cecilia , Soft Computing Techniques for the Protein Folding Problem on High Performance Computing Architectures, Current Drug Targets 2016; 17 (14) . https://dx.doi.org/10.2174/1389450117666160201114028