Molecular dynamics simulations of biological membranes and membrane-associated phenomena across scales

Membranes are fundamental components of cells that are involved in a wide variety of cellular functions. They are inherently complex, being composed of hugely diverse collections of lipids and proteins, and their various functions arise directly from the intricate interplay between their components. To investigate the interactions between these components in detail, molecular dynamics (MD) simulations have proven to be an invaluable tool. In this mini-review, we highlight several recent studies that illustrate the current state of the art in using MD to study membrane systems. In particular, we first examine how MD is being used to characterize membrane binding of peripheral membrane proteins, we next describe how interactions between lipids and integral membrane proteins are being probed with MD, and we conclude by discussing new tools that have recently been developed to address the significant challenge of building simulateable models of large-scale membranes with complex curvature.