Persistent cross-species SARS-CoV-2 variant infectivity predicted via comparative molecular dynamics simulation.

ABSTRACT: Widespread human transmission of SARS-CoV-2 highlights the substantial public health, economic and societal consequences of virus spillover from wildlife and also presents a repeated risk of reverse spillovers back to naive wildlife populations. We employ comparative statistical analyses of a large set of short-term molecular dynamic (MD) simulations to investigate the potential human-to-bat (genus Rhinolophus) cross-species infectivity allowed by the binding of SARS-CoV-2 receptor-binding domain (RBD) to angiotensin-converting enzyme 2 (ACE2) across the bat progenitor strain and emerging human strain variants of concern (VOC). We statistically compare the dampening of atom motion across protein sites upon the formation of the RBD/ACE2 binding interface using various bat versus huma

SUBMITTER: Rajendran M 

PROVIDER: S-EPMC9626255 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature