A hierarchical quantum mechanical and classical simulation of biological ion channels

我的目标是开发一种包含分子量子的方法学 力学和经典布朗力学在某种程度上可以 实际应用于大分子体系，因此涉及到 精细的结构细节可以通过实验进行测量 属性。具体地说，我将应用这种方法论来研究离子交换 挑战在于将电子和原子联系起来的渠道 结构设置为通道的电导属性。准确地 确定这些关系提供了一条开发治疗方法的途径 治疗许多神经、心脏和肌肉疾病。

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.