Given the key roles of integral membrane proteins as transporters and channels, it is
necessary to understand their structures and, hence, mechanisms and regulation at the …

With recent advances in X-ray crystallography of membrane proteins promising many new
high-resolution structures, molecular dynamics simulations will become increasingly …

Nanoscale pores are ubiquitous in biological systems while artificial nanopores are being
fabricated for an increasing number of applications. Biological pores are responsible for the …

Molecular dynamics simulation has emerged as a powerful computational tool for studying
biomolecules as it can provide atomic insights into the conformational transitions involved in …

ATP binding cassette transporters are integral membrane proteins that use the energy
released from ATP hydrolysis at the two nucleotide binding domains (NBDs) to translocate a …

The transcription antiterminator RfaH has been shown to undergo major structural
rearrangements to perform multiple functions. Structural determination of the C-terminal …

The bacterial potassium channel KcsA, which has been crystallized in several
conformations, offers an ideal model to investigate activation gating of ion channels. In this …

The hERG K+ channel is responsible for the rapid delayed rectifier current in cardiac
myocytes, and a block of its functioning may be related with the (inherited or drug‐induced) …

P-glycoprotein (P-gp), a kind of ATP-binding cassette transporter, can export candidates
through a channel at the two transmembrane domains (TMDs) across the cell membranes …

Using a simple model, it is shown that the cost of constraining a hydrated potassium ion
inside a narrow pore is smaller than the cost of constraining hydrated sodium or lithium ions …