Ontology highlight
ABSTRACT:
SUBMITTER: Silva JR
PROVIDER: S-EPMC2700153 | biostudies-literature | 2009 Jul
REPOSITORIES: biostudies-literature
Silva Jonathan R JR Pan Hua H Wu Dick D Nekouzadeh Ali A Decker Keith F KF Cui Jianmin J Baker Nathan A NA Sept David D Rudy Yoram Y
Proceedings of the National Academy of Sciences of the United States of America 20090622 27
Ion-channel function is determined by its gating movement. Yet, molecular dynamics and electrophysiological simulations were never combined to link molecular structure to function. We performed multiscale molecular dynamics and continuum electrostatics calculations to simulate a cardiac K(+) channel (I(Ks)) gating and its alteration by mutations that cause arrhythmias and sudden death. An all-atom model of the I(Ks) alpha-subunit KCNQ1, based on the recent Kv1.2 structure, is used to calculate e ...[more]