This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

The ongoing threat of seasonal and pandemic influenza to human health requires antivirals
that can effectively supplement existing vaccination strategies. The M2 protein of influenza A …

Currently, completely abiotic channel systems that concurrently reproduce the high
selectivity and high permeation rate of natural protein channels are rare. Here, we provide …

The aqueous proton is a common and long-studied species in chemistry, yet there is
currently intense interest devoted to understanding its hydration structure and transport …

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 mycolic acid transporter MmpL3 is driven by proton motive forces (PMF) and functions
via an antiport mechanism. Although the crystal structures of the Mycobacterium smegmatis …

Ion channels of viruses (viroporins) represent a common type of protein targets for drugs.
The relative simplicity of channel architecture allows convenient computational modeling …

Unspecific peroxygenases (UPOs) can selectively oxyfunctionalize unactivated
hydrocarbons by using peroxides under mild conditions. They circumvent the oxygen …

Simulating chemically reactive phenomena such as proton transport on nanosecond to
microsecond and beyond time scales is a challenging task. Ab initio methods are unable to …

The influenza B M2 protein forms a water-filled tetrameric channel to conduct protons across
the lipid membrane. To understand how channel water mediates proton transport, we have …