A hierarchical quantum mechanical and classical simulation of biological ion channels

生物离子通道的分层量子力学和经典模拟

• 批准号: ARC : DP0343499
• 金额: $ 20.9万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2003
• 资助国家: 澳大利亚
• 起止时间: 2003-01-01 至 2006-12-31
• 项目状态: 已结题
• 来源: https://researchdata.edu.au/a-hierarchical-quantum-ion-channels/63681
• 关键词: hierarchical; quantum; mechanical; classical; simulation

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

生物离子通道的层次量子力学和经典模拟。我的目标是开发一种结合分子量子力学和经典布朗力学的方法，这种方法可以实际应用于大型大分子系统，从而将精细的结构细节与实验可测量的特性联系起来。具体来说，我将应用这种方法来研究离子通道，其中的挑战是将电子和原子结构与通道的电导特性联系起来。准确地确定这些关系为开发治疗许多神经、心脏和肌肉疾病的方法提供了一条途径