A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins.

ABSTRACT: Membrane proteins constitute a large portion of the human proteome and perform a variety of important functions as membrane receptors, transport proteins, enzymes, signaling proteins, and more. Computational studies of membrane proteins are usually much more complicated than those of globular proteins. Here, we propose a new continuum model for Poisson-Boltzmann calculations of membrane channel proteins. Major improvements over the existing continuum slab model are as follows: (1) The location and thickness of the slab model are fine-tuned based on explicit-solvent MD simulations. (2) The highly different accessibilities in the membrane and water regions are addressed with a two-step, two-probe grid-labeling procedure. (3) The water pores/channels are automatically identified. The new cont

SUBMITTER: Xiao L 

PROVIDER: S-EPMC5728381 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature