Computational studies of large macromolecular assemblages have come a long way during
the past 10 years. With the explosion of computer power and parallel computing, timescales …

Computer simulations are rapidly becoming a standard tool to study the structure and
dynamics of lipids and membrane proteins. Increasing computer capacity allows unbiased …

Molecular dynamics simulation methods produce trajectories of atomic positions (and
optionally velocities and energies) as a function of time and provide a representation of the …

Many important physiological processes operate at time and space scales far beyond those
accessible to atom-realistic simulations, and yet discrete stochastic rather than continuum …

Single-molecule methods have given experimental access to the mechanical properties of
single protein molecules. So far, access has been limited to mostly one spatial direction of …

Aquaporins are a family of membrane proteins specialized in rapid water conduction across
biological membranes. Whether these channels also conduct gas molecules and the …

The determination of the structure of several members of the K+ channel and aquaporin
family represents a unique opportunity to explain the mechanism of these biomolecular …

Aquaporins (AQP) are a family of membrane channels primarily responsible for conducting
water across cellular membranes. The availability of a large body of high resolution …

This book highlights the use of Charm++ in a wide variety of scientific and engineering
fields. It emphasizes the adaptivity, asynchrony, and message-driven execution of Charm++ …

Translocation through the extracellular vestibule and binding of leucine in the leucine
transporter (LeuT) have been studied with molecular dynamics simulations. More than 0.1μs …