Ontology highlight
ABSTRACT:
SUBMITTER: Todorovic M
PROVIDER: S-EPMC3808544 | biostudies-literature | 2013 Dec
REPOSITORIES: biostudies-literature
Journal of the Royal Society, Interface 20130925 89
Understanding the mechanisms underlying ion channel function from the atomic-scale requires accurate ab initio modelling as well as careful experiments. Here, we present a density functional theory (DFT) study of the ion channel gramicidin A (gA), whose inner pore conducts only monovalent cations and whose conductance has been shown to depend on the side chains of the amino acids in the channel. We investigate the ground state geometry and electronic properties of the channel in vacuum, focusing ...[more]