Molecular dynamics simulations capture the behavior of biological macromolecules in full
atomic detail, but their computational demands, combined with the challenge of …

Secondary active transporters couple the free energy of the electrochemical potential of one
solute to the transmembrane movement of another. As a basic mechanistic explanation for …

The understanding of protein–ligand binding is of critical importance for biomedical
research, yet the process itself has been very difficult to study because of its intrinsically …

Molecular simulations are an invaluable tool for understanding membrane proteins.
Improvements to both hardware and simulation methods have allowed access to …

The planktonic synthesis of reduced organophosphorus molecules, such as
alkylphosphonates and aminophosphonates, represents one half of a vast global oceanic …

Membrane transporters actively translocate their substrate by undergoing large-scale
structural transitions between inward-(IF) and outward-facing (OF) states ('alternating …

Background The dopamine transporter (DAT), a member of the neurotransmitter: Na+
symporter (NSS) family, terminates dopaminergic neurotransmission and is a major …

Membrane transporters rely on highly coordinated structural transitions between major
conformational states for their function, to prevent simultaneous access of the substrate …

Background Corynebacterium pseudotuberculosi s, a Gram-positive, facultative intracellular
pathogen, is the etiologic agent of the disease known as caseous lymphadenitis (CL). CL …

Multidrug antiporters of the major facilitator superfamily couple proton translocation to the
extrusion of cytotoxic molecules. The conformational changes that underlie the transport …