Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

Gram-negative bacteria and their complex cell envelope, which comprises an outer
membrane and an inner membrane, are an important and attractive system for studying the …

This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Understanding how functional lipid domains in live cell membranes are generated has
posed a challenge. Here, we show that transbilayer interactions are necessary for the …

CHARMM is an academic research program used widely for macromolecular mechanics
and dynamics with versatile analysis and manipulation tools of atomic coordinates and …

This article describes the software suite GROMACS (Groningen MAchine for Chemical
Simulation) that was developed at the University of Groningen, The Netherlands, in the early …

Gram-negative bacteria characteristically are surrounded by an additional membrane layer,
the outer membrane. Although outer membrane components often play important roles in …

A fascinating aspect of viral evolution relates to the ability of viruses to escape the adaptive
immune response. The widely held view has been that the great variability of viral …

Molecular dynamics simulations of membrane proteins have provided deeper insights into
their functions and interactions with surrounding environments at the atomic level. However …

The outer membrane protects Gram‐negative bacteria against a harsh environment. At the
same time, the embedded proteins fulfil a number of tasks that are crucial to the bacterial …