A hierarchical quantum mechanical and classical simulation of biological ion channels

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A hierarchical quantum mechanical and classical simulation of biological ion channels. I aim to develop a methodology incorporating molecular quantum\r\nmechanics and classical Brownian mechanics in a way that can be\r\napplied practically to large macromolecular systems, thus relating\r\nfine structural details to experimentally measurable\r\nproperties. Specifically, I will apply this methodology to study ion\r\nchannels in which the challenge is to relate electronic and atomic\r\nstructure to the conductance properties of the channel. Accurately\r\ndetermining these relationships provides a pathway to developing cures\r\nfor many neurological, cardiac, and muscular diseases.\r\n