id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-298242-iuskpoug	Yu, Alvin	A Multiscale Coarse-grained Model of the SARS-CoV-2 Virion	2020-10-02		.txt	text/plain	3604	204	47	Structural data from a combination of cryo-electron microscopy (cryo-EM), x-ray crystallography, and computational predictions were used to build molecular models of structural SARS-CoV-2 proteins, which were then assembled into a complete virion model. In this paper, we construct a largely "bottom-up" coarse-grained (CG) model of the SARS-CoV-2 virion from the currently available structural and atomistic simulation data on SARS-CoV-2 proteins. In this work, we detail several of our CG methods used to iteratively develop a CG model for the full SARS-CoV-2 virion, in which molecular interactions between CG particles are derived using a combination of phenomenological, experimental, and atomistic simulation approaches. In recent cryo-EM images of SARS-CoV-2 particles, the S1 domain of the S protein was found to transiently open and close in order to bind the ACE-2 receptor (3, 5) , which are subtle conformational changes that are difficult to sample in atomistic simulations.	./cache/cord-298242-iuskpoug.txt	./txt/cord-298242-iuskpoug.txt