Demonstrating aspects of multiscale modeling by studying the permeation pathway of the human ZnT2 zinc transporter.

ABSTRACT: Multiscale modeling provides a very powerful means of studying complex biological systems. An important component of this strategy involves coarse-grained (CG) simplifications of regions of the system, which allow effective exploration of complex systems. Here we studied aspects of CG modeling of the human zinc transporter ZnT2. Zinc is an essential trace element with 10% of the proteins in the human proteome capable of zinc binding. Thus, zinc deficiency or impairment of zinc homeostasis disrupt key cellular functions. Mammalian zinc transport proceeds via two transporter families: ZnT and ZIP; however, little is known about the zinc permeation pathway through these transporters. As a step towards this end, we herein undertook comprehensive computational analyses employing multiscale tech

SUBMITTER: Golan Y 

PROVIDER: S-EPMC6241132 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature