Article
A multiscale model linking ion-channel molecular dynamics and electrostatics to the cardiac action potential.
Proceedings of the National Academy of Sciences of the United States of America - 7 Jul 2009
Silva Jonathan R, Pan Hua, Wu Dick, Nekouzadeh Ali, Decker Keith F, Cui Jianmin, Baker Nathan A, Sept David, Rudy Yoram
Abstract excerpt
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...
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