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10.1021/acs.jpclett.0c01148

http://scihub22266oqcxt.onion/10.1021/acs.jpclett.0c01148
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32463239!ä!32463239

suck abstract from ncbi


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pmid32463239      J+Phys+Chem+Lett 2020 ; 11 (12): 4785-4790
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  • Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atom Simulations #MMPMID32463239
  • Spinello A; Saltalamacchia A; Magistrato A
  • J Phys Chem Lett 2020[Jun]; 11 (12): 4785-4790 PMID32463239show ga
  • The severe acute respiratory syndrome coronavirus (SARS-CoV-2) pandemic is setting the global health crisis of our time, causing a devastating societal and economic burden. An idiosyncratic trait of coronaviruses is the presence of spike glycoproteins on the viral envelope, which mediate the virus binding to specific host receptor, enabling its entry into the human cells. In spite of the high sequence identity of SARS-CoV-2 with its closely related SARS-CoV emerged in 2002, the atomic-level determinants underlining the molecular recognition of SARS-CoV-2 to the angiotensin-converting enzyme 2 (ACE2) receptor and, thus, the rapid virus spread into human body, remain unresolved. Here, multi-microsecond-long molecular dynamics simulations enabled us to unprecedentedly dissect the key molecular traits liable of the higher affinity/specificity of SARS-CoV-2 toward ACE2 as compared to SARS-CoV. This supplies a minute per-residue contact map underlining its stunningly high infectivity. Harnessing this knowledge is pivotal for urgently developing effective medical countermeasures to face the ongoing global health crisis.
  • |*Molecular Dynamics Simulation[MESH]
  • |Amino Acid Motifs[MESH]
  • |Angiotensin-Converting Enzyme 2[MESH]
  • |Betacoronavirus/*metabolism[MESH]
  • |COVID-19[MESH]
  • |Coronavirus Infections/pathology/virology[MESH]
  • |Glycoproteins/chemistry/*metabolism[MESH]
  • |Humans[MESH]
  • |Hydrogen Bonding[MESH]
  • |Pandemics[MESH]
  • |Peptidyl-Dipeptidase A/chemistry/metabolism[MESH]
  • |Pneumonia, Viral/pathology/virology[MESH]
  • |Protein Binding[MESH]
  • |Protein Structure, Quaternary[MESH]
  • |Protein Structure, Tertiary[MESH]
  • |Quantum Theory[MESH]
  • |SARS-CoV-2[MESH]
  • |Severe acute respiratory syndrome-related coronavirus/metabolism[MESH]
  • |Viral Proteins/chemistry/*metabolism[MESH]


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