Ion channel simulations

Brownian dynamics simulations have been done on $K^+$ channel regarding the permeation of ions [21]. The results have contributed in developing models to relate structural parameters to experimental data. But the channel is treated as a structure-less wall and represented only by the dielectric boundary. Simulations within the short time steps allowed by molecular dynamics have also been done on the permeation of ions and its selectivity feature [2], which is only the five amino acids lining the selectivity filter while there are 160 amino acids per each subunit of the channel. The gating movements of the channels supported by experimental results [73] still have not yet been addressed.