Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

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 …

Coarse-grained molecular dynamics simulations are a useful tool to determine
conformational ensembles of proteins. Here, we show that the coarse-grained force field …

Multidomain proteins with flexible linkers and disordered regions play important roles in
many cellular processes, but characterizing their conformational ensembles is difficult. We …

Martini 3, the latest version of the widely used Martini force field for coarse-grained
molecular dynamics simulations, is a promising tool to investigate proteins in phospholipid …

Conspectus Pivotal to the success of any computational experiment is the ability to make
reliable predictions about the system under study and the time required to yield these …

Phosphoinositides are a family of membrane phospholipids that play crucial roles in
membrane regulatory events. As such, these lipids are often a key part of molecular …

The accurate calculation of equilibrium constants for protein–protein association is of
fundamental importance to quantitative biology and remains an outstanding challenge for …

The equilibrium association of transmembrane proteins plays a fundamental role in
membrane protein function and cellular signaling. While the study of the equilibrium binding …

Structures and dynamics of transmembrane (TM) receptor regions are key to understanding
their signaling mechanism across membranes. Here we examine configurations of TM …