Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

• 批准号: 0131482
• 负责人: Joel Bowman
• 金额: $ 28.05万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-01-15 至 2005-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0131482&HistoricalAwards=false
• 关键词: Theoretical; Computational; Studies; Molecular; Dynamics

Joel Bowman of Emory University is supported by the Theoretical and Computational Chemistry Program to investigate improved computational methodologies with the aim of performing molecular dynamics calculations more efficiently than is currently possible. This research will avoid a major computational bottleneck by using a novel method based on Hermite interpolation that will provide information on molecular motion using much sparser data. The new codes, to be developed in collaboration with a numerical analyst, will be made available to the scientific community. The new methodologies will be applied to studies of ketene photodissociation and the vibrational energies of the hydronium ion. Research outcomes are expected to advance computational methods and the ability to understand molecular processes of importance in chemistry and biochemistry. Powerful computer programs currently exist to predict realistically the rates of chemical processes of importance in the diverse areas such as atmospheric chemistry, environmental chemistry, combustion chemistry, protein folding, and enzyme catalysis. The methods and software that will be developed in this project will enable faster and more efficient use of these programs to predict, interpret, and guide experiments that explore useful chemical and biochemical phenomena.

埃默里大学的Joel Bowman在理论和计算化学项目的支持下，研究改进的计算方法，目的是比目前更有效地进行分子动力学计算。这项研究将通过使用一种基于Hermite插值的新方法来避免主要的计算瓶颈，该方法将使用更稀疏的数据提供分子运动信息。将与一名数值分析人员合作制定的新代码将提供给科学界。新的方法将应用于研究烯酮光解和水合氢离子的振动能。研究成果有望推进计算方法和理解化学和生物化学中重要的分子过程的能力。目前存在强大的计算机程序，可以实际地预测不同领域中重要的化学过程的速率，如大气化学、环境化学、燃烧化学、蛋白质折叠和酶催化。本项目将开发的方法和软件将能够更快、更有效地使用这些程序来预测、解释和指导探索有用的化学和生化现象的实验。