The expansion of computational power, better parameterization of force fields, and the
development of novel algorithms to enhance the sampling of the free energy landscapes of …

Membrane transporters are key gatekeeper proteins at cellular membranes that closely
control the traffic of materials. Their function relies on structural rearrangements of varying …

Transporters shuttle molecules across cell membranes by alternating among distinct
conformational states. Fundamental questions remain about how transporters transition …

POT transporters represent an evolutionarily well-conserved family of proton-coupled
transport systems in biology. An unusual feature of the family is their ability to couple the …

Water-assisted proton transport through confined spaces influences many phenomena in
biomolecular and nanomaterial systems. In such cases, the water molecules that fluctuate in …

Aqueous proton transport involves the ultrafast interconversion of hydrated proton species
that are closely linked to the hydrogen bond dynamics of water, which has been a long …

Chemical reactions constitute the central feature of many liquid, material, and biomolecular
processes. Conventional molecular dynamics (MD) is inadequate for simulating chemical …

A solvated proton in water is often characterized as a charge or structural defect, and it is
important to track its evolution on-the-fly in certain dynamics simulations. Previously, we …

Attaining a complete thermodynamic and kinetic characterization for processes involving
multiple interconnected rare-event transitions remains a central challenge in molecular …

Despite several years of research, the ion exchange mechanisms in chloride/proton
antiporters and many other coupled transporters are not yet understood at the molecular …