Ontology highlight
ABSTRACT:
SUBMITTER: Bucher D
PROVIDER: S-EPMC2872213 | biostudies-literature | 2010 May
REPOSITORIES: biostudies-literature
Biophysical journal 20100501 10
Quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello simulations were performed to estimate the coordination numbers of K(+) and Na(+) ions in the selectivity filter of the KcsA channel, and in water. At the DFT/BLYP level, K(+) ions were found to display an average coordination number of 6.6 in the filter, and 6.2 in water. Na(+) ions displayed an average coordination number of 5.2 in the filter, and 5.0 in water. A comparison was made with the average coordination numbers obtained from ...[more]