Structure and dynamics in complex systems: Computational studies of biophysical and nanomaterial systems

复杂系统的结构和动力学：生物物理和纳米材料系统的计算研究

• 批准号: 203313-2013
• 负责人: Schofield, Jeremy
• 金额: $ 3.21万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=546321
• 关键词: Structure; dynamics; complex; systems; Computational

Our work focuses on the development and application of simulation methods to probe the long time dynamics of complex systems, with particular attention to models of structural transitions in model protein systems and the role of solvent motion in enzymatic processes. In conjunction with the simulation work, simple theoretical models will be utilized to gain further understanding of the relevant physical phenomena. In addition, numerical work on the binding affinities of small molecule ligands to proteins, simulation studies of the mechanism of delivery and release of liposomal drug-delivery systems, and density functional theory calculations of the conductivity and hydrogen-storage capacity of doped nanotubes will be conducted.

我们的工作重点是开发和应用模拟方法来探测复杂系统的长时间动力学，特别关注模型蛋白质系统的结构转变模型和溶剂运动在酶促过程中的作用。结合模拟工作，简单的理论模型将被用来进一步了解相关的物理现象。此外，还将对小分子配体与蛋白质的结合亲和力进行数值研究，对脂质体给药系统的传递和释放机制进行模拟研究，并对掺杂纳米管的电导率和储氢能力进行密度泛函理论计算。