id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-263090-29n9tsk9	Roy, Susmita	Dynamical asymmetry exposes 2019-nCoV prefusion spike	2020-04-21		.txt	text/plain	4573	331	57	In this study, a structural-topology based model Hamiltonian of C3 symmetric trimeric spike is developed to explore its complete conformational energy landscape using molecular dynamic simulations. B. Side and top views of the homo-trimeric structure of SARS-CoV-2 spike protein with one RBD of the S1 subunit head rotated in the up conformation. A number of Cryo-EM structures captured the 'up' and 'down' conformations of the RBD domain of spike proteins of other coronaviruses including SARS-CoV-2 where the S1 subunit undergoes a hinge-like conformational movement prerequisite for receptor binding (Fig. 2C) (7, 8, 10, 17) . Analysis of all the simulations yields the 2-D free energy landscape of the trimeric spike protein of SARS-CoV-2 ( Fig 3B) with its all possible conformations. This generates a homo-trimeric SARS-CoV-2 spike where this initial structure has important components in terms of intra and inter-chain contacts (interaction) leading to an 'S1-head-up' and an 'S1-head-down' conformation for each protomer.	./cache/cord-263090-29n9tsk9.txt	./txt/cord-263090-29n9tsk9.txt