[HTML][HTML] Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum …

JA Henderson, N Verma, RC Harris, R Liu… - The Journal of chemical …, 2020 - pubs.aip.org
… their protonation/deprotonation modulates catalysis and conformational plasticity. Here,
we … conformational dynamics of SARS-CoV-2 in comparison to SARS-CoV and MERS-CoV

Double Lock of a Potent Human Monoclonal Antibody against SARS-CoV-2

L Zhu, YQ Deng, RR Zhang, Z Cui, CY Sun, CF Fan… - bioRxiv, 2020 - biorxiv.org
… Cryo-EM studies on complex of SARS-CoV-2 trimeric S with HB27 Fab … SARS-CoV-2 from
binding to ACE2 receptor. Binding of the antibody also restrains any further conformational

Targeting SARS-CoV-2 Receptor Binding Domain with Stapled Peptides: An In Silico Study

LJ de Campos, NY Palermo… - The Journal of Physical …, 2021 - ACS Publications
… Stapled peptides are a novel therapeutic modality that allows locking a structure in its
bioactive conformation through the site-specific introduction of a chemical linker. (34−36) These …

Integrated biophysical modeling of the SARS-CoV-2 spike protein binding and allosteric interactions with antibodies

GM Verkhivker, L Di Paola - The Journal of Physical Chemistry B, 2021 - ACS Publications
… approach for adequate simulation of conformational dynamics of the SARS-CoV-2 S trimers
with … S2M11 functions by locking down the SARS-CoV-2 S trimer in the closed state through …

[HTML][HTML] The fatty acid site is coupled to functional motifs in the SARS-CoV-2 spike protein and modulates spike allosteric behaviour

ASF Oliveira, DK Shoemark, AA Ibarra… - Computational and …, 2022 - Elsevier
… first contact point between the SARS-CoV-2 virus and host … receptor, stabilizing a locked
conformation of the protein. Here… a significantly different conformational response for some …

[HTML][HTML] Mechanism and evolution of human ACE2 binding by SARS-CoV-2 spike

AG Wrobel - Current Opinion in Structural Biology, 2023 - Elsevier
locked conformation is assumed by spikes of animal CoVs closely related to SARS-CoV-2:
RaTG13 bat-CoV [… Qu et al. recently showed that disulphide-stabilised SARS-CoV-2 spike can …

Dynamics and electrostatics define an allosteric druggable site within the receptor‐binding domain of SARSCoV‐2 spike protein

S Bhattacharjee, R Bhattacharyya, J Sengupta - FEBS letters, 2021 - Wiley Online Library
… This study reported that linoleic acid (LA) binding to a distal site of the RBM locks the
SARS-CoV-2 spike trimer in a closed conformation, which is incompatible with ACE2-receptor …

SARS-CoV-2 variants impact RBD conformational dynamics and ACE2 accessibility

M Valério, L Borges-Araújo, MN Melo… - Frontiers in Medical …, 2022 - frontiersin.org
… Our aim was to study the conformational dynamics of the SARS-CoV-2 RBD, as well as
that of several other SARS-CoV-2 VOCs in solution. To this effect, we simulated the wt, Alpha, …

Analysis of the neutralizing activity of antibodies targeting open or closed SARS-CoV-2 spike protein conformations

G Cia, F Pucci, M Rooman - International journal of molecular sciences, 2022 - mdpi.com
… it has been suggested to lock the closed pre-fusion spike protein conformation and therefore
… nAb class than the one elicited by natural SARS-CoV-2 infection and suggests the design of …

[HTML][HTML] Assessing pH-dependent Conformational Changes in the Fusion Peptide Proximal Region of the SARS-CoV-2 spike glycoprotein

D Stepanenko, Y Wang, C Simmerling - Viruses, 2024 - mdpi.com
… , it remains that the compact FPPR conformation has been reported under an open RBD,
casting doubt on the hypothesis that a compact FPPR conformation locks the RBD in a closed …