Our recent review has just been accepted in Journal of Chemical Information and Modeling. In this review we provide an overview of the history and current state-of-the-art methodologies in membrane protein simulations.

Simulations of membrane proteins have been rising in popularity in the past decade. Advancements in technology and force fields made it possible to simulate behavior of membrane proteins. Membrane protein simulations can now be used as supporting evidence for experimental findings, for elucidating protein mechanisms, and validating protein crystal structures. Unrelated to experimental data, these simulations can also serve to investigate larger scale processes like protein sorting, protein‚ąímembrane interactions, and more. In this review, the history as well as the state-of-the-art methodologies in membrane protein simulations will be summarized. An emphasis will be put on how to set up the system and on the current models for the different components of the simulation system. An overview of the available tools for membrane protein simulation will be given, and current limitations and prospects will also be discussed.

Many thanks to Kenneth Goossens for the nice work!

J. Chem. Inf. Model. (2018), 58, 2193-2202