CHARMM-GUI : An Extension of for Modeling and Simulation of Bicelle Systems.

Membrane mimetics, such as detergent micelles, nanodiscs, and amphipol complexes, which can provide membrane-like environments while retaining small and soluble features, have been utilized to study membrane proteins. A bicelle, composed of varying lipids and detergents, is a useful membrane mimetic because the lipid-to-detergent ratio, the -value, can be adjusted to alter the properties of the aggregate, including the thickness and size of the bicelle. However, building a bicelle model for modeling and simulation studies requires nontrivial efforts, even for experts. We introduce CHARMM-GUI , a web-based platform that can generate various all-atom bicelle systems via a graphical user interface with all available lipids and detergents in . To illustrate and validate with practical systems, we have modeled and simulated pure bicelles consisting of 1,2-dimyristoyl--glycero-3-phosphocholine (DMPC) lipids with 1,2-dihexanoyl--glycero-3-phosphocholine (C6DHPC) detergents and protein-bicelle complexes, composed of DMPC with C6DHPC, foscholine-10 (FOS10), and lysophosphatidylcholine-12 (LPC12) detergents. Our simulation results indicate that can generate reliable and robust bicelle models with and without proteins that retain DMPC bilayer characteristics. is expected to help researchers better understand not only bicelles themselves but also atomistic-level structures of protein-bicelle complexes that are often difficult to access through experimental approaches.