Matches in SemOpenAlex for { <https://semopenalex.org/work/W4253701523> ?p ?o ?g. }
Showing items 1 to 75 of
75
with 100 items per page.
- W4253701523 abstract "Due to the COVID-19 pandemic, researchers have attempted to identify complex structures of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike glycoprotein (S-protein) with angiotensin-converting enzyme 2 (ACE2) or a blocking antibody. However, the molecular recognition mechanism - critical information for drug and antibody design - has not been fully clarified at the amino acid residue level. Elucidating such a microscopic mechanism in detail requires a more accurate molecular interpretation that includes quantum mechanics to quantitatively evaluate hydrogen bonds, XH/π interactions (X = N, O, and C), and salt bridges. In this study, we applied the fragment molecular orbital (FMO) method to characterize the SARS-CoV-2 S-protein binding interactions with not only ACE2 but also the B38 Fab antibody involved in ACE2-inhibitory binding. By analyzing FMO-based interaction energies along a wide range of binding inter-faces carefully, we identified amino acid residues critical for molecular recognition between S-protein and ACE2 or B38 Fab antibody. Importantly, hydrophobic residues that attribute to weak interactions such as CH-O and XH/π interactions, as well as polar residues that construct conspicuous hydrogen bonds, play important roles in molecular recognition and binding ability. Moreover, through these FMO-based analyses, we also clarified novel hot spots and epitopes that had been overlooked in previous studies by structural and molecular mechanical approaches. Altogether, these hot spots/epitopes identified between S-protein and ACE2/B38 Fab antibody may provide useful information for future anti-body design and small or medium drug design against the SARS-CoV-2." @default.
- W4253701523 created "2022-05-12" @default.
- W4253701523 creator A5054336320 @default.
- W4253701523 creator A5076104735 @default.
- W4253701523 creator A5079773397 @default.
- W4253701523 creator A5083546395 @default.
- W4253701523 creator A5084712590 @default.
- W4253701523 date "2020-11-27" @default.
- W4253701523 modified "2023-10-01" @default.
- W4253701523 title "Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses" @default.
- W4253701523 doi "https://doi.org/10.26434/chemrxiv.13200176.v3" @default.
- W4253701523 hasPublicationYear "2020" @default.
- W4253701523 type Work @default.
- W4253701523 citedByCount "2" @default.
- W4253701523 countsByYear W42537015232021 @default.
- W4253701523 crossrefType "posted-content" @default.
- W4253701523 hasAuthorship W4253701523A5054336320 @default.
- W4253701523 hasAuthorship W4253701523A5076104735 @default.
- W4253701523 hasAuthorship W4253701523A5079773397 @default.
- W4253701523 hasAuthorship W4253701523A5083546395 @default.
- W4253701523 hasAuthorship W4253701523A5084712590 @default.
- W4253701523 hasBestOaLocation W42537015231 @default.
- W4253701523 hasConcept C104317684 @default.
- W4253701523 hasConcept C105302883 @default.
- W4253701523 hasConcept C112887158 @default.
- W4253701523 hasConcept C139358910 @default.
- W4253701523 hasConcept C143065580 @default.
- W4253701523 hasConcept C147597530 @default.
- W4253701523 hasConcept C159654299 @default.
- W4253701523 hasConcept C178790620 @default.
- W4253701523 hasConcept C179303850 @default.
- W4253701523 hasConcept C185592680 @default.
- W4253701523 hasConcept C195616568 @default.
- W4253701523 hasConcept C30765947 @default.
- W4253701523 hasConcept C32909587 @default.
- W4253701523 hasConcept C54355233 @default.
- W4253701523 hasConcept C55493867 @default.
- W4253701523 hasConcept C59593255 @default.
- W4253701523 hasConcept C70721500 @default.
- W4253701523 hasConcept C86803240 @default.
- W4253701523 hasConceptScore W4253701523C104317684 @default.
- W4253701523 hasConceptScore W4253701523C105302883 @default.
- W4253701523 hasConceptScore W4253701523C112887158 @default.
- W4253701523 hasConceptScore W4253701523C139358910 @default.
- W4253701523 hasConceptScore W4253701523C143065580 @default.
- W4253701523 hasConceptScore W4253701523C147597530 @default.
- W4253701523 hasConceptScore W4253701523C159654299 @default.
- W4253701523 hasConceptScore W4253701523C178790620 @default.
- W4253701523 hasConceptScore W4253701523C179303850 @default.
- W4253701523 hasConceptScore W4253701523C185592680 @default.
- W4253701523 hasConceptScore W4253701523C195616568 @default.
- W4253701523 hasConceptScore W4253701523C30765947 @default.
- W4253701523 hasConceptScore W4253701523C32909587 @default.
- W4253701523 hasConceptScore W4253701523C54355233 @default.
- W4253701523 hasConceptScore W4253701523C55493867 @default.
- W4253701523 hasConceptScore W4253701523C59593255 @default.
- W4253701523 hasConceptScore W4253701523C70721500 @default.
- W4253701523 hasConceptScore W4253701523C86803240 @default.
- W4253701523 hasLocation W42537015231 @default.
- W4253701523 hasLocation W42537015232 @default.
- W4253701523 hasOpenAccess W4253701523 @default.
- W4253701523 hasPrimaryLocation W42537015231 @default.
- W4253701523 hasRelatedWork W1988966248 @default.
- W4253701523 hasRelatedWork W1990105553 @default.
- W4253701523 hasRelatedWork W1991523530 @default.
- W4253701523 hasRelatedWork W2002128513 @default.
- W4253701523 hasRelatedWork W2016790525 @default.
- W4253701523 hasRelatedWork W2048515283 @default.
- W4253701523 hasRelatedWork W2061064255 @default.
- W4253701523 hasRelatedWork W2606043223 @default.
- W4253701523 hasRelatedWork W4200422002 @default.
- W4253701523 hasRelatedWork W2092874662 @default.
- W4253701523 isParatext "false" @default.
- W4253701523 isRetracted "false" @default.
- W4253701523 workType "article" @default.