Protein Transport through Nanopores Illuminated by Long-Time-Scale Simulations.

ABSTRACT: The transport of molecules through nanoscale confined space is relevant in biology, biosensing, and industrial filtration. Microscopically modeling transport through nanopores is required for a fundamental understanding and guiding engineering, but the short duration and low replica number of existing simulation approaches limit statistically relevant insight. Here we explore protein transport in nanopores with a high-throughput computational method that realistically simulates hundreds of up to seconds-long protein trajectories by combining Brownian dynamics and continuum simulation and integrating both driving forces of electroosmosis and electrophoresis. Ionic current traces are computed to enable experimental comparison. By examining three biological and synthetic nanopores, our study

SUBMITTER: Mitscha-Baude G 

PROVIDER: S-EPMC8291773 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature