Biophysical Society Conference | Tahoe 2022

Molecular Biophysics of Membranes

Poster Abstracts

51-POS Board 13 GENERALIZING MEMBRANE GEOMETRIES FOR IMPLICIT MODELING OF

MEMBRANE PROTEIN STRUCTURES Hope Woods 1 ; Julia Koehler 2 ; Jens Meiler 1,3,4 ;

1 Vanderbilt University, Chemical and Physical Biology Program, Nashville, TN, USA 2 Flatiron Institute, Simons Foundation, Computational Biology, New York, NY, USA 3 Vanderbilt University, Chemistry Department, Nashville, TN, USA 4 Leipzig University, Institute for Drug Discovery , Leipzig, Germany Interactions between membrane proteins (MPs) and lipid bilayers are critical for many cellular functions and each can influence one another. Some MPs are shown to change the membrane they are in, either by changing thickness, curvature, lipid composition or recruiting specific lipids to their location. In other cases, different membrane environments can affect MP function or conformational stability. Implicit membrane energy functions are generally based on a "slab" model, which represent the membrane as a flat surface. Curvature of membrane environments can impact stability and structure of MPs. For classic structure determination techniques, MPs must be reconstituted in membrane mimetics, which can also impact stability and structure. Therefore, it is important computational methods to model MPs be able to simulate membrane systems with different geometries. We have modified existing membrane energy potentials within the Rosetta MP Framework to allow users to model MPs in different membrane geometries. These geometries include ellipsoids that can mimic the shape of micelles, bicelles, and nanodiscs and vesicles with varying degrees of curvature. We show that these modifications can be utilized in core applications within Rosetta, such as structure refinement and protein design.

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