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: DP0343499
• 负责人: Prof Ben Corry
• 金额: $ 14.59万
• 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: 2003-08-22 至 2006-08-23
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0343499
• 关键词: hierarchical; quantum; mechanical; classical; simulation

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.

我的目标是开发一种方法， 力学和经典布朗力学的区别 实际上应用于大分子系统，因此涉及 精细的结构细节，以实验测量 特性.具体地说，我将应用这种方法来研究离子 其中的挑战是将电子和原子 结构与沟道的电导性质有关。 准确 确定这些关系为开发治疗方法提供了途径 治疗许多神经心脏和肌肉疾病