id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-102350-e1vc2q4j	Yoon, Hye-Jin	Signature of N-terminal domain (NTD) structural re-orientation in NPC1 for proper alignment of cholesterol transport: Molecular dynamics study with mutation	2020-06-09		.txt	text/plain	4968	269	50	title: Signature of N-terminal domain (NTD) structural re-orientation in NPC1 for proper alignment of cholesterol transport: Molecular dynamics study with mutation We report the extensive molecular dynamics simulations to gain insight into the structure and motions of NPC1 lumenal domain for cholesterol transport and disease behind the mutation (R518W). In this paper, we present extensive molecular dynamics simulations of NPC1 to understand the structural and dynamical characteristics upon R518W mutation and its effects on overall cholesterol transport efficiency in connection with possible re-location or orientation of NTD and interaction of NPC1 with NPC2. The recent molecular dynamics simulation [30] with full NPC1 when cholesterol is present in NPC1 inhibiting itraconazole binding site, [28] which is at the interface between membrane and lumenal region, shows there is non-negligible distance correlation coefficient between TMD and the rest of the domains.	./cache/cord-102350-e1vc2q4j.txt	./txt/cord-102350-e1vc2q4j.txt