Protein Structure Prediction and Design in a Biologically Realistic Implicit Membrane.

ABSTRACT: Protein design is a powerful tool for elucidating mechanisms of function and engineering new therapeutics and nanotechnologies. Although soluble protein design has advanced, membrane protein design remains challenging because of difficulties in modeling the lipid bilayer. In this work, we developed an implicit approach that captures the anisotropic structure, shape of water-filled pores, and nanoscale dimensions of membranes with different lipid compositions. The model improves performance in computational benchmarks against experimental targets, including prediction of protein orientations in the bilayer, ΔΔG calculations, native structure discrimination, and native sequence recovery. When applied to de novo protein design, this approach designs sequences with an amino acid distribution n

SUBMITTER: Alford RF 

PROVIDER: S-EPMC7175592 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature