dc.contributor.author
Pach, Szymon
dc.contributor.author
Nguyen, Trung Ngoc
dc.contributor.author
Trimpert, Jakob
dc.contributor.author
Kunec, Dusan
dc.contributor.author
Osterrieder, Nikolaus
dc.contributor.author
Wolber, Gerhard
dc.date.accessioned
2021-09-06T10:23:34Z
dc.date.available
2021-09-06T10:23:34Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/31839
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-31572
dc.description.abstract
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) continues to be a global threat, causing millions of deaths worldwide. SARS-CoV-2 is an enveloped virus with spike (S) glycoproteins conferring binding to the host cell‘s angiotensin-converting enzyme 2 (ACE2), which is critical for cellular entry. The host range of the virus extends well beyond humans and non-human primates. Natural and experimental infections have confirmed the high susceptibility of cats, ferrets, and Syrian hamsters, whereas dogs, mice, rats, pigs, and chickens are refractory to SARS-CoV-2 infection. To investigate the underlying reason for the variable susceptibility observed in different species, we have developed molecular descriptors to efficiently analyse dynamic simulation models of complexes between SARS-CoV-2 S and ACE2. Our extensive analyses represent the first systematic structure-based approach that allows predictions of species susceptibility to SARS-CoV-2 infection.
en
dc.format.extent
13 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Molecular dynamics
en
dc.subject
Molecular modeling
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::570 Biowissenschaften; Biologie::570 Biowissenschaften; Biologie
dc.title
ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: A Molecular Dynamics Study
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
2100031
dcterms.bibliographicCitation.doi
10.1002/minf.202100031
dcterms.bibliographicCitation.journaltitle
Molecular Informatics
dcterms.bibliographicCitation.number
9
dcterms.bibliographicCitation.volume
40
dcterms.bibliographicCitation.url
https://doi.org/10.1002/minf.202100031
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation
Veterinärmedizin
refubium.affiliation.other
Institut für Pharmazie
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refubium.affiliation.other
Institut für Virologie
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refubium.funding
DEAL Wiley
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1868-1751