Theoretical and Computational Studies of Molecular Dynamics

埃默里大学的乔尔·鲍曼得到了理论和计算化学计划的支持，该计划旨在研究改进的计算方法，目的是比目前可能的情况下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内插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关于分子运动的信息。新的代码将与一名数值分析员合作开发，将向科学界提供。这些新的方法将应用于研究烯酮的光解离和离子的振动能。研究成果有望推动计算方法的进步，以及理解化学和生物化学中重要的分子过程的能力。目前已有功能强大的计算机程序来真实地预测大气化学、环境化学、燃烧化学、蛋白质折叠和酶催化等不同领域中重要的化学过程的速率。该项目将开发的方法和软件将使这些程序能够更快和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。

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.