Ontology highlight
ABSTRACT:
SUBMITTER: Wang J
PROVIDER: S-EPMC7654750 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
The Journal of general virology 20200901 9
We constructed complex models of SARS-CoV-2 spike protein binding to pangolin or human ACE2, the receptor for virus transmission, and estimated the binding free energy changes using molecular dynamics simulation. SARS-CoV-2 can bind to both pangolin and human ACE2, but has a significantly lower binding affinity for pangolin ACE2 due to the increased binding free energy (9.5 kcal mol<sup>-1</sup>). Human ACE2 is among the most polymorphous genes, for which we identified 317 missense single-nucleo ...[more]