id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-330380-wnbyy1gk	Liu, Tingting	Applying high-performance computing in drug discovery and molecular simulation	2016-01-11		.txt	text/plain	8570	411	38	With the improvement of high-performance technologies, HPC and supercomputers are being applied to an increasing number of emerging fields including deep learning, big data mining, computational finance, and precision medicine, with the expectation that it will accelerate innovation. A series of CDDD approaches based on the 3D structures of biological macromolecules (e.g. proteins and nucleic acids), such as the highthroughput virtual screening method, have greatly improved the efficiency of drug discovery. This review mainly focuses on the application of HPC to the field of drug discovery and molecular simulation at CAS in recent years, including several cases involving virtual screening (molecular docking), MD simulation, and protein folding. Taken together, our study not only demonstrated that the α-helix/β-sheet intermediate structures revealed by the aforementioned simulations could be used as a binding target for inhibitor design, but also provided new insights into the molecular events involved in the conformational transition of Aβ peptides in fibrillogenesis.	./cache/cord-330380-wnbyy1gk.txt	./txt/cord-330380-wnbyy1gk.txt