id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-319590-f9qcabcx	Han, Yanxiao	Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2	2020-04-14		.txt	text/plain	2768	176	58	Molecular dynamics simulations revealed that the α-helical peptides maintain their secondary structure and provide a highly specific and stable binding (blocking) to SARS-CoV-2. 17 In this work, we design and simulate several peptide inhibitors against SARS-CoV-2, which included components from the virus-binding domains of ACE2; based on the recently released crystal structure (PDB code: 6M17 9 ). We have also designed other inhibitors that are closer to the ACE2 protein, whose parts are connected by peptide bonds, and which contain all 15 residues that initially bind to RBD in the 6M17 crystal structure. To examine how these potential inhibitors bind to RBD of SARS-CoV-2, we prepared these systems in the initial position known from the crystal structure (PDB: 6M17) and simulated them in physiological solution (Methods), as shown in Figure 2a −d. In Figure 2a , 200 ns long simulations showed that the helical structure of inhibitor 1 deforms from the left sideloose end unfolding, although it still binds to the RBD of SARS-CoV-2.	./cache/cord-319590-f9qcabcx.txt	./txt/cord-319590-f9qcabcx.txt