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 …

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

Molecular dynamics simulations allow for atomic-level characterization of biomolecular
processes such as the conformational transitions associated with protein function. The …

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 …

Many photosynthetic organisms globally, including crops, forests and algae, must grow in
environments where the availability of light energy fluctuates dramatically. How …

Abstract Sodium/proton (Na+/H+) antiporters, located at the plasma membrane in every cell,
are vital for cell homeostasis. In humans, their dysfunction has been linked to diseases, such …

All-atom molecular dynamics simulations have become increasingly popular as a tool to
investigate protein function and dynamics. However, researchers are concerned about the …

Transport of ions through pores in membranes is a process of fundamental importance to
cell biology. In living organisms, such transport is facilitated by ion channels that utilize the …

All organisms have evolved strategies to regulate ion and pH homeostasis in response to
developmental and environmental cues. One strategy is mediated by monovalent cation …

Membrane transport constitutes one of the most fundamental processes in all living cells
with proteins as major players. Proteins as channels provide highly selective diffusive …