The stochasticity of molecular motion results in the existence of multiple kinetically relevant
pathways in many biomolecular mechanisms. Because it is highly demanding to …

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

Electrophysiology studies of secondary active transporters have revealed quantitative
mechanistic insights over many decades of research. However, the emergence of new …

Proton-coupled peptide transporters (POTs) are crucial for the uptake of di-and tripeptides
as well as drug and prodrug molecules in prokaryotes and eukaryotic cells. We illustrate …

Redox-active residues, such as tyrosine and tryptophan, play important roles in a wide
range of biological processes. The α3Y de novo protein, which is composed of three α …

The triple glutamine (Q) mutant (QQQ) structure of a Cl−/H+ antiporter from Escherichia coli
(ClC-ec1) displaying a novel backbone arrangement has been used to challenge the long …

Phosphate, an essential metabolite involved in numerous cellular functions, is taken up by
proton-coupled phosphate transporters of plants and fungi within the major facilitator family …

Proton transport (PT) is ubiquitous in aqueous and biomolecular systems. One possible and
popular simulation method to model PT reactions is ab initio molecular dynamics (AIMD) …