High Performance Computing and Computational Intelligence: Link to the Translational Medicine and Personalized Healthcare

摘要

High performance computing has become a major focus of attention by government, industry, medical centers and academic institutions. The U.S. government has made this a "top national priority", linking the development of a "data superhighway system" to national competitiveness and national research interest. High performance computing approaches have been used for sequence analysis, gene finding, protein structural prediction, all-atom simulation such as molecular dynamics and quantum calculations, modeling biological networks such as systems biology and more recently drug design and drug discovery. All these approaches are highly computationally demanding, in terms of compute load, communication speed, and memory load. Supercomputing based drug design and drug discovery use high-performance super-computers and bioinformatics approaches to discover, enhance, and study drugs and related biologically active molecules as well as the sites of protein interactions. Methods include molecular modeling using biophysical approaches such as molecular dynamics, semi-empirical quantum mechanics methods, ab initio quantum chemistry methods, density functional theory, receptor - ligand interactions and protein docking and so on.