The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Lipid–protein interactions in cells are involved in various biological processes, including
metabolism, trafficking, signaling, host–pathogen interactions, and transmembrane …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

Lipids play important modulatory and structural roles for membrane proteins. Molecular
dynamics simulations are frequently used to provide insights into the nature of these protein …

Coarse-grained molecular dynamics provides a means for simulating the assembly and
interactions of macromolecular complexes at a reduced level of representation, thereby …

Integral membrane proteins are localized and/or regulated by lipids present in the
surrounding bilayer. While bacteria have relatively simple membranes, there is ample …

Protein–lipid interactions are a key element of the function of many integral membrane
proteins. These potential interactions should be considered alongside the complexity and …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Peripheral membrane proteins (PMPs) can reversibly and specifically bind to biological
membranes to carry out functions such as cell signalling, enzymatic activity, or membrane …

G protein-coupled receptors (GPCRs) are implicated in nearly every physiological process
in the human body and therefore represent an important drug targeting class. Advances in X …