20.500.12556/RUL-124024 Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding The COVID-19 pandemic poses a severe threat to human health with unprecedented social and economic disruption. Spike (S) glycoprotein in the SARS-CoV-2 virus is pivotal in understanding the virus anatomy, since it initiates the early contact with the ACE2 receptor in the human cell. The subunit S1 in chain A of S-protein has four structural domains: the receptor binding domain (RBD), the n-terminal domain (NTD) and two subdomains (SD1, SD2). We report details of the intra- and inter-molecular binding mechanism of RBD using density functional theory, including electronic structure, interatomic bonding and partial charge distribution. We identify five strong hydrogen bonds and analyze their roles in binding. This provides a pathway to a quantum-chemical understanding of the interaction between the S-protein and the ACE2 receptor with insights into the function of conserved features in the ACE2 receptor binding domain that could inform vaccine and drug development. COVID-19 SARS-CoV-2 ACE2 receptor S-protein true false true Angleški jezik Angleški jezik Neznano 2020-12-21 11:11:52 2020-12-21 11:11:53 2022-09-04 03:57:11 0000-00-00 00:00:00 2020 0 0 Str. 18272-18283 no. 33 Vol. 22 2020 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544 1463-9076 10.1039/D0CP03145C 43706115 20139269 RAZ_Adhikari_Puja_2020.pdf RAZ_Adhikari_Puja_2020.pdf 1 4F7FBE8E9B2DEDAE64D311B3061A76FB 9b882e2871d7f6937607ea17374f3e0bdb183260713b19b01c778b84fb512ea2 74d24a0b-a1bb-11eb-a523-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=139403 https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP03145C#!divAbstract 1 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=140003 Fakulteta za matematiko in fiziko 0 0 0