The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …

Preventing and controlling influenza virus infection remains a global public health
challenge, as it causes seasonal epidemics to unexpected pandemics. These infections are …

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

The influenza A M2 homotetrameric channel consists of four transmembrane (TM) and four
amphipathic helices (AHs). This viral proton channel is suggested to form clusters in the …

Water-mediated interactions play key roles in drug binding. In protein sites with sparse polar
functionality, a small-molecule approach is often viewed as insufficient to achieve high …

Abstract The influenza B M2 (BM2) proton channel is activated by acidic pH to mediate virus
uncoating. Unlike influenza A M2 (AM2), which conducts protons with strong inward …

A handful of biological proton-selective ion channels exist. Some open at positive or
negative membrane potentials, others open at low or high pH, and some are light activated …

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 …

Influenza is a zoonotic respiratory disease of major public health interest due to its pandemic
potential, and a threat to animals and the human population. The influenza A virus genome …

Voltage-gated proton channels are unique ion channels, membrane proteins that allow
protons but no other ions to cross cell membranes. They are found in diverse species, from …