Theoretical & Computational Studies of Molecular Dynamics

埃默里大学的乔尔·鲍曼得到了化学理论、模型和计算方法计划的支持，该计划开发复杂的计算方法来模拟和深入研究水的属性及其与离子和其他在生命系统中至关重要的分子的相互作用。水是维持地球上所有生命的最重要物质。按重量计算，人类近70%是水。水每天都以液态、固态(冰)和气态(云)的形式出现。尽管水无处不在，但它也是一种独特的物质，具有耐人寻味的特性。水是由大量简单的H2O分子通过形成“氢键”相互粘合而成的。这些氢键有助于赋予水独特的性质。水还与蛋白质和离子等许多其他重要分子相互作用，从而在维持生命方面发挥重要作用。鲍曼团队开发了水及其与其他分子和离子相互作用的模型，并使用这些模型来预测和解释实验结果。他们与领先的实验研究小组密切合作。鲍曼和他的同事应用严格的量子化学方法和专门的拟合方法，获得了描述纯水、离子水和离子对水的高精度、非经验的多体势能和偶极矩表面。这些势和偶极矩表面与振动动力学的复杂量子处理一起使用，以获得高精度和可预测的可观测数据，如红外光谱、振动弛豫、径向分布函数等。用于势、偶极矩表面和振动分析的软件非常通用，可以用于任何多原子分子或分子簇，将通过Web界面免费提供给社区中的其他人。

Joel Bowman of Emory University is supported by an award from the Chemical Theory, Models and Computational Methods program to develop sophisticated computational approaches to model and delve deeply into the properties of water and its interactions with ions and other molecules that are important in living systems. Water is the most important substance for sustaining all life on our planet. Humans are nearly 70% water by weight. Water is seen in liquid, solid (ice) and gaseous (clouds) forms every day. Although it is all around us, water is also a unique substance that has intriguing properties. Water is made from large numbers of simple H2O molecules that stick to each other by making "hydrogen bonds." These hydrogen bonds help give water its unique character. Water also interacts with many other important molecules such as proteins and ions, thereby playing a major role in sustaining life. The Bowman group develops models of water and its interactions with other molecules and ions, and uses these models to predict and explain the results of experiments. They work closely with leading experimental research groups. Bowman and coworkers apply rigorous methods of quantum chemistry and specialized fitting methods to obtain highly accurate, non-empirical, many-body potential and dipole moment surfaces describing neat water, ion-water, and ion-pair water. These potentials and dipole moment surfaces are used with sophisticated quantum treatments of the vibrational dynamics to obtain highly accurate and predictive observables, such as the IR spectra, vibrational relaxation, radial distribution functions, etc. The software for the potentials, dipole moment surfaces and vibrational analysis, which is very general and can be used for any polyatomic molecule or molecular cluster will be made freely available to others in the community via a web interface.