Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation

H Nguyen, HL Nguyen, PD Lan, NQ Thai… - Chemical Society …, 2023 - pubs.rsc.org
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …

Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein

L Pipitò, RM Rujan, CA Reynolds, G Deganutti - BioEssays, 2022 - Wiley Online Library
The SARS‐CoV‐2 virus is responsible for the COVID‐19 pandemic the world experience
since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has …

[HTML][HTML] Cell-free biosynthesis combined with deep learning accelerates de novo-development of antimicrobial peptides

A Pandi, D Adam, A Zare, VT Trinh, SL Schaefer… - Nature …, 2023 - nature.com
Bioactive peptides are key molecules in health and medicine. Deep learning holds a big
promise for the discovery and design of bioactive peptides. Yet, suitable experimental …

Sublytic gasdermin-D pores captured in atomistic molecular simulations

SL Schaefer, G Hummer - Elife, 2022 - elifesciences.org
Gasdermin-D (GSDMD) is the ultimate effector of pyroptosis, a form of programmed cell
death associated with pathogen invasion and inflammation. After proteolytic cleavage by …

Exploring the pH dependence of the SARS‐CoV‐2 complete fusion domain and the role of its unique structural features

D Birtles, AE Oh, J Lee - Protein Science, 2022 - Wiley Online Library
SARS‐CoV‐2 may enter target cells through the process of membrane fusion at either the
plasma (~ pH 7.4–7.0) or endosomal (~ pH 6.5–5.0) membrane in order to deliver its genetic …

Identifying distinct structural features of the SARS-CoV-2 spike protein fusion domain essential for membrane interaction

D Birtles, J Lee - Biochemistry, 2021 - ACS Publications
The SARS-CoV-2 spike protein is the primary antigenic determinant of the virus and has
been studied extensively, yet the process of membrane fusion remains poorly understood …

S2 Subunit of SARS-CoV-2 Spike Protein Induces Domain Fusion in Natural Pulmonary Surfactant Monolayers

X Xu, G Li, B Sun, YY Zuo - The Journal of Physical Chemistry …, 2022 - ACS Publications
Pulmonary surfactant has been attempted as a supportive therapy to treat COVID-19.
Although it is mechanistically accepted that the fusion peptide in the S2 subunit of the S …

[HTML][HTML] SARS-coV-2 spike-mediated entry and its regulation by host innate immunity

S Yu, H Hu, Q Ai, R Bai, K Ma, M Zhou, S Wang - Viruses, 2023 - mdpi.com
The constantly evolving severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
variants of concern (VOC) fuel the worldwide coronavirus disease (COVID-19) pandemic …

Impact of SARS-CoV-2 spike mutations on its activation by TMPRSS2 and the alternative TMPRSS13 protease

A Stevaert, R Van Berwaer, C Mestdagh, J Vandeput… - Mbio, 2022 - Am Soc Microbiol
The continuous emergence of new variants of severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) urges better understanding of the functional motifs in the spike …

Making the cut: Multiscale simulation of membrane remodeling

J Beiter, GA Voth - Current Opinion in Structural Biology, 2024 - Elsevier
Biological membranes are dynamic heterogeneous materials, and their shape and
organization are tightly coupled to the properties of the proteins in and around them …