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 …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

NAMD is a parallel molecular dynamics code designed for high‐performance simulation of
large biomolecular systems. NAMD scales to hundreds of processors on high‐end parallel …

Water is an essential participant in the stability, structure, dynamics, and function of proteins
and other biomolecules. Thermodynamically, changes in the aqueous environment affect …

When Szent-Györgyi called water the “matrix of life”, 1 he was echoing an old sentiment.
Paracelsus in the 16th century said that “water was the matrix of the world and of all its …

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

Engineered wettability is a traditional, yet key issue in surface science and attracts
tremendous interest in solving large‐scale practical problems. Recently, different super …

Aquaporins are channel proteins present in the plasma and intracellular membranes of plant
cells, where they facilitate the transport of water and/or small neutral solutes (urea, boric …

Conspectus Nature evolves fascinating molecular pores to achieve unique biological
functions based on a single pore or channel as observed for aquaporins and ion channels …

The water permeability of biological membranes has been a longstanding problem in
physiology, but the proteins responsible for this remained unknown until discovery of the …