id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-346532-4xpnd93d	Strömich, Léonie	Allosteric Hotspots in the Main Protease of SARS-CoV-2	2020-11-06		.txt	text/plain	2370	145	60	Here, we report the allosteric communication pathways in the main protease dimer by using two novel fully atomistic graph theoretical methods: Bond-to-bond propensity analysis, which has been previously successful in identifying allosteric sites without a priori knowledge in benchmark data sets, and, Markov transient analysis, which has previously aided in finding novel drug targets in catalytic protein families. Bond-to-bond propensities have been shown to successfully detect allosteric sites on proteins [43] and we here present 141 the results in the SARS-CoV-2 M pro to that effect. After a full Bond-to-bond propensity analysis and quantile regression to rank all residues, we are able to score the active 156 site to obtain a measure for the connectivity towards the catalytic center (Tab. S8). A complementary, node-based method, Markov Transient analysis (MTA) 276 identifies areas of the protein that are significantly connected to a site of interest, the source, such as the active site, and 277 obtains the signal propagation that connects the two sites at the atomistic level.	./cache/cord-346532-4xpnd93d.txt	./txt/cord-346532-4xpnd93d.txt