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 …

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 …

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 …

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 …

The M2 proton channel of influenza A is a drug target that is essential for the reproduction of
the flu virus. It is also a model system for the study of selective, unidirectional proton …

Otopetrin (OTOP) channels are proton-selective ion channels conserved among vertebrates
and invertebrates, with no structural similarity to other ion channels. There are three …