Matches in SemOpenAlex for { <https://semopenalex.org/work/W4294001668> ?p ?o ?g. }
- W4294001668 abstract "We employ a recently developed complexity-reduction quantum mechanical (QM-CR) approach, based on complexity reduction of density functional theory calculations, to characterize the interactions of the SARS-CoV-2 spike receptor binding domain (RBD) with ACE2 host receptors and antibodies. QM-CR operates via ab initio identification of individual amino acid residue's contributions to chemical binding and leads to the identification of the impact of point mutations. Here, we especially focus on the E484K mutation of the viral spike protein. We find that spike residue 484 hinders the spike's binding to the human ACE2 receptor (hACE2). In contrast, the same residue is beneficial in binding to the bat receptor Rhinolophus macrotis ACE2 (macACE2). In agreement with empirical evidence, QM-CR shows that the E484K mutation allows the spike to evade categories of neutralizing antibodies like C121 and C144. The simulation also shows how the Delta variant spike binds more strongly to hACE2 compared to the original Wuhan strain, and predicts that a E484K mutation can further improve its binding. Broad agreement between the QM-CR predictions and experimental evidence supports the notion that ab initio modeling has now reached the maturity required to handle large intermolecular interactions central to biological processes." @default.
- W4294001668 created "2022-09-01" @default.
- W4294001668 creator A5020975847 @default.
- W4294001668 creator A5042667397 @default.
- W4294001668 creator A5044207730 @default.
- W4294001668 creator A5044403620 @default.
- W4294001668 creator A5045907415 @default.
- W4294001668 creator A5054720102 @default.
- W4294001668 creator A5070843073 @default.
- W4294001668 creator A5079181375 @default.
- W4294001668 date "2022-09-01" @default.
- W4294001668 modified "2023-09-27" @default.
- W4294001668 title "Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures" @default.
- W4294001668 cites W1981368803 @default.
- W4294001668 cites W1996093480 @default.
- W4294001668 cites W1998848097 @default.
- W4294001668 cites W2053174787 @default.
- W4294001668 cites W2072977764 @default.
- W4294001668 cites W2092157292 @default.
- W4294001668 cites W2110872379 @default.
- W4294001668 cites W2145682943 @default.
- W4294001668 cites W2152630148 @default.
- W4294001668 cites W2404280981 @default.
- W4294001668 cites W2516321997 @default.
- W4294001668 cites W2563252550 @default.
- W4294001668 cites W2578119541 @default.
- W4294001668 cites W2604188822 @default.
- W4294001668 cites W280973946 @default.
- W4294001668 cites W2902556395 @default.
- W4294001668 cites W2982586377 @default.
- W4294001668 cites W3010016408 @default.
- W4294001668 cites W3013626655 @default.
- W4294001668 cites W3021895683 @default.
- W4294001668 cites W3027378187 @default.
- W4294001668 cites W3029391172 @default.
- W4294001668 cites W3030688226 @default.
- W4294001668 cites W3036193472 @default.
- W4294001668 cites W3046928280 @default.
- W4294001668 cites W3047003416 @default.
- W4294001668 cites W3048714202 @default.
- W4294001668 cites W3084653951 @default.
- W4294001668 cites W3088807402 @default.
- W4294001668 cites W3092948466 @default.
- W4294001668 cites W3095419605 @default.
- W4294001668 cites W3096064145 @default.
- W4294001668 cites W3096477555 @default.
- W4294001668 cites W3101252710 @default.
- W4294001668 cites W3103768818 @default.
- W4294001668 cites W3113404870 @default.
- W4294001668 cites W3125266951 @default.
- W4294001668 cites W3127277789 @default.
- W4294001668 cites W3129414840 @default.
- W4294001668 cites W3134208712 @default.
- W4294001668 cites W3138323286 @default.
- W4294001668 cites W3142966103 @default.
- W4294001668 cites W3146442259 @default.
- W4294001668 cites W3147005105 @default.
- W4294001668 cites W3155545561 @default.
- W4294001668 cites W3165407483 @default.
- W4294001668 cites W3165479483 @default.
- W4294001668 cites W3165790948 @default.
- W4294001668 cites W3174394849 @default.
- W4294001668 cites W3190423635 @default.
- W4294001668 cites W3193970141 @default.
- W4294001668 cites W3198339740 @default.
- W4294001668 cites W3203239657 @default.
- W4294001668 cites W3213283038 @default.
- W4294001668 doi "https://doi.org/10.1093/pnasnexus/pgac180" @default.
- W4294001668 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36712320" @default.
- W4294001668 hasPublicationYear "2022" @default.
- W4294001668 type Work @default.
- W4294001668 citedByCount "2" @default.
- W4294001668 countsByYear W42940016682023 @default.
- W4294001668 crossrefType "journal-article" @default.
- W4294001668 hasAuthorship W4294001668A5020975847 @default.
- W4294001668 hasAuthorship W4294001668A5042667397 @default.
- W4294001668 hasAuthorship W4294001668A5044207730 @default.
- W4294001668 hasAuthorship W4294001668A5044403620 @default.
- W4294001668 hasAuthorship W4294001668A5045907415 @default.
- W4294001668 hasAuthorship W4294001668A5054720102 @default.
- W4294001668 hasAuthorship W4294001668A5070843073 @default.
- W4294001668 hasAuthorship W4294001668A5079181375 @default.
- W4294001668 hasBestOaLocation W42940016682 @default.
- W4294001668 hasConcept C104317684 @default.
- W4294001668 hasConcept C115903868 @default.
- W4294001668 hasConcept C12554922 @default.
- W4294001668 hasConcept C142724271 @default.
- W4294001668 hasConcept C147597530 @default.
- W4294001668 hasConcept C152365726 @default.
- W4294001668 hasConcept C170493617 @default.
- W4294001668 hasConcept C176944494 @default.
- W4294001668 hasConcept C178790620 @default.
- W4294001668 hasConcept C185592680 @default.
- W4294001668 hasConcept C2779134260 @default.
- W4294001668 hasConcept C2781390188 @default.
- W4294001668 hasConcept C2781442258 @default.
- W4294001668 hasConcept C2909509916 @default.
- W4294001668 hasConcept C3008058167 @default.
- W4294001668 hasConcept C41008148 @default.
- W4294001668 hasConcept C47701112 @default.