Modeling of an ion channel in its open conformation.
|Abstract||We have modeled the structure of KirBac1.1 in an open state using as a starting point the structure of KirBac1.1 in its closed conformation (Protein Data Bank 1P7B). To test the validity of the open-state model, molecular dynamics simulations in octane, a lipid bilayer mimetic, were carried out. Simulations of the closed conformer were used for comparison purposes. The total simulation time was approximately 138 ns. The initial open model was ref ... [truncated at 450 characters in length]|
|Author||Domene, Carmen; Doyle, Declan A; Vénien-Bryan, Catherine;|