Breathing and tilting: mesoscale simulations illuminate influenza glycoprotein vulnerabilities

L Casalino, C Seitz, J Lederhofer… - ACS Central …, 2022 - ACS Publications
Influenza virus has resurfaced recently from inactivity during the early stages of the COVID-
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …

Mesoscale all-atom influenza virus simulations suggest new substrate binding mechanism

JD Durrant, SE Kochanek, L Casalino… - ACS central …, 2020 - ACS Publications
Influenza virus circulates in human, avian, and swine hosts, causing seasonal epidemic and
occasional pandemic outbreaks. Influenza neuraminidase, a viral surface glycoprotein, has …

Nothing to sneeze at: a dynamic and integrative computational model of an influenza A virion

T Reddy, D Shorthouse, DL Parton, E Jefferys… - Structure, 2015 - cell.com
The influenza virus is surrounded by an envelope composed of a lipid bilayer and integral
membrane proteins. Understanding the structural dynamics of the membrane envelope …

Multiscale modeling of influenza A virus infection supports the development of direct-acting antivirals

FS Heldt, T Frensing, A Pflugmacher… - PLoS computational …, 2013 - journals.plos.org
Influenza A viruses are respiratory pathogens that cause seasonal epidemics with up to
500,000 deaths each year. Yet there are currently only two classes of antivirals licensed for …

Hierarchical multivalent effects control influenza host specificity

NJ Overeem, PHE Hamming, OC Grant… - ACS central …, 2020 - ACS Publications
Understanding how emerging influenza viruses recognize host cells is critical in evaluating
their zoonotic potential, pathogenicity, and transmissibility between humans. The surface of …

The answer lies in the energy: how simple atomistic molecular dynamics simulations may hold the key to epitope prediction on the fully glycosylated SARS-CoV-2 …

SA Serapian, F Marchetti, A Triveri… - The Journal of …, 2020 - ACS Publications
SARS-CoV-2 is a health threat with dire socioeconomical consequences. As the crucial
mediator of infection, the viral glycosylated spike protein (S) has attracted the most attention …

A glycan gate controls opening of the SARS-CoV-2 spike protein

T Sztain, SH Ahn, AT Bogetti, L Casalino… - Nature …, 2021 - nature.com
SARS-CoV-2 infection is controlled by the opening of the spike protein receptor binding
domain (RBD), which transitions from a glycan-shielded 'down'to an exposed 'up'state to …

Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein

L Casalino, Z Gaieb, JA Goldsmith, CK Hjorth… - ACS central …, 2020 - ACS Publications
The ongoing COVID-19 pandemic caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has resulted in more than 28,000,000 infections and 900,000 …

Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity

P Das, J Li, AK Royyuru, R Zhou - Journal of computational …, 2009 - Wiley Online Library
Historically, influenza pandemics have been triggered when an avian influenza virus or a
human/avian reassorted virus acquires the ability to replicate efficiently and become …

[HTML][HTML] Variations within the glycan shield of SARS-CoV-2 impact viral spike dynamics

ML Newby, CA Fogarty, JD Allen, J Butler… - Journal of Molecular …, 2023 - Elsevier
The emergence of SARS-CoV-2 variants alters the efficacy of existing immunity, whether
arisen naturally or through vaccination. Understanding the structure of the viral spike assists …