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Virginia Commonwealth University
Physiology and Biophysics Publications
KS POTASSIUM CHANNEL; FAMILIAL ATRIAL-FIBRILLATION; VOLTAGE SENSOR; STRUCTURAL BASIS; KCNQ1 CHANNEL; HCN CHANNELS; K+ CHANNELS; KCNE1; PROTEINS; COMPLEX
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Full-Text Articles in Medicine and Health Sciences
Building Kcnq1/Kcne1 Channel Models And Probing Their Interactions By Molecular-Dynamics Simulations, Yu Xu, Yuhong Wang, Xuan-Yu Meng, Mei Zhang, Min Jiang, Meng Cui, Gea-Ny Tseng
Building Kcnq1/Kcne1 Channel Models And Probing Their Interactions By Molecular-Dynamics Simulations, Yu Xu, Yuhong Wang, Xuan-Yu Meng, Mei Zhang, Min Jiang, Meng Cui, Gea-Ny Tseng
Physiology and Biophysics Publications
The slow delayed rectifier (IKs) channel is composed of KCNQ1 (pore-forming) and KCNE1 (auxiliary) subunits, and functions as a repolarization reserve in the human heart. Design of IKs-targeting anti-arrhythmic drugs requires detailed three-dimensional structures of the KCNQ1/KCNE1 complex, a task made possible by Kv channel crystal structures (templates for KCNQ1 homology-modeling) and KCNE1 NMR structures. Our goal was to build KCNQ1/KCNE1 models and extract mechanistic information about their interactions by molecular-dynamics simulations in an explicit lipid/solvent environment. We validated our models by confirming two sets of model-generated predictions that were independent from the spatial restraints used …