Many important protein functions are carried out through proton-coupled conformational
dynamics. Thus, the ability to accurately model protonation states dynamically has wide …

Viroporins are virally encoded transmembrane proteins that are essential for viral
pathogenicity and can participate in various stages of the viral life cycle, thereby promoting …

Alchemical free energy methods are useful in computer-aided drug design and
computational protein design because they provide rigorous statistical mechanics-based …

Influenza B viruses have cocirculated during most seasonal flu epidemics and can cause
significant human morbidity and mortality due to their rapid mutation, emerging drug …

The Rcs pathway is repressed by the inner membrane protein IgaA under non-stressed
conditions. This repression is hypothesized to be relieved by the binding of the outer …

The drug Rimantadine binds to two different sites in the M2 protein from influenza A, a
peripheral site and a pore site that is the primary site of efficacy. It remained enigmatic that …

In a protein, nearby titratable sites can be coupled: the (de) protonation of one may affect the
other. The degree of this interaction depends on several factors and can influence the …

This report investigates the homotetrameric membrane protein structure of the S31N M2
protein from Influenza A virus in the presence of a high molar ratio of lipid. The structured …

Influenza virus is a common virus in people's daily lives, and it has certain infectivity in
humans and animals. Influenza viruses have the characteristics of a high mutation rate and …

Buried ionizable groups in proteins often play important structural and functional roles.
However, it is generally challenging to study the detailed molecular mechanisms solely …