Guardians of the Cell: State-of-the-Art of Membrane Proteins from a Computational Point-of-View

Abstract

Membrane proteins (MPs) encompass a large family of proteins with distinct cellular functions, and although representing over 50% of existing pharmaceutical drug targets, their structural and functional information is still very scarce. Over the last years, in silico analysis and algorithm development were essential to characterize MPs and overcome some limitations of experimental approaches. The optimization and improvement of these methods remain an ongoing process, with key advances in MPs' structure, folding, and interface prediction being continuously tackled. Herein, we discuss the latest trends in computational methods toward a deeper understanding of the atomistic and mechanistic details of MPs.

Keywords: Computational methods; Interfaces; Machine learning; Membrane proteins; Molecular dynamics; Sequence–structure–function Prediction.