A general overview on outer membrane protein (Omp) simulations

Membrane proteins (MPs) play an important role in protein folding, catalysis and molecular recognition. The advances of in silico capacity have enabled the study of MPs in lipids environment, which are difficult to study by experimental means. The increasing numbers of determined MPs structure has also aided in improving the accuracy of predictive structures. This allows a broader range of MPs to be simulated in order to elucidate the structure-function relationship. In this mini review, we discussed the general flow on MD simulations for the investigation of MP dynamics. Examples of molecular dynamics (MD) simulations on outer membrane protein (Omp), specifically OmpA and its variants, are also briefly described here.