A hierarchical quantum mechanical and classical simulation of biological ion channels

点击翻译按钮获取中文摘要

I aim to develop a methodology incorporating molecular quantum mechanics and classical Brownian mechanics in a way that can be applied practically to large macromolecular systems, thus relating fine structural details to experimentally measurable properties. Specifically, I will apply this methodology to study ion channels in which the challenge is to relate electronic and atomic structure to the conductance properties of the channel. Accurately determining these relationships provides a pathway to developing cures for many neurological, cardiac, and muscular diseases.