A reliable physical model of molecular motion in crystals

晶体中分子运动的可靠物理模型

• 批准号: LX0882476
• 负责人: Prof Mark Spackman
• 金额: $ 10.03万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Linkage - International
• 财政年份: 2008
• 资助国家: 澳大利亚
• 起止时间: 2008-02-08 至 2010-03-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/LX0882476
• 关键词: reliable; physical; model; molecular; motion

The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standard tool for improved modelling of molecular motion, resulting in physically more realistic charge density functions, and hence greater insight into the relationship between properties of crystals and their constituent molecules.

首先，科学上的好处将流向利用x射线衍射实验结果进行研究的大型国家和国际科学家团体。将该研究应用于氨基酸和多肽将有利于研究生物系统的结构和分子动力学，包括蛋白质和酶。晶体中电荷密度的研究将为改进分子运动建模提供一个标准工具，从而产生物理上更真实的电荷密度函数，从而更深入地了解晶体性质与其组成分子之间的关系。