Multiscale Theory and Simulation of Chemical Systems

化学系统的多尺度理论与模拟

• 批准号: RGPIN-2015-06594
• 负责人: Thachuk, Mark
• 金额: $ 1.46万
• 依托单位: University of British Columbia
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=591160
• 关键词: Multiscale; Theory; Simulation; Chemical; Systems

Many important questions in science involve phenomena acting upon varying length and time scales. For example, in biology, the binding of a ligand to a protein (atomistic event) can trigger changes in secondary and tertiary structure which then affect protein complex formation (mesoscopic event) which then affects biological activity in a cell (macroscopic event). This proposal seeks to utilize and develop multiscale modelling methods which can be used to answer questions involving disparate scales. This is broken down into three main themes.

科学中的许多重要问题都涉及以不同的长度和时间尺度作用的现象。例如，在生物学中，配体与蛋白质的结合(原子事件)可以触发二级和三级结构的变化，从而影响蛋白质复合体的形成(介观事件)，进而影响细胞中的生物活性(宏观事件)。这项提议寻求利用和发展多尺度建模方法，这些方法可用于回答涉及不同尺度的问题。这分为三个主要主题。