Theory of Biomolecular Structure and Dynamics

本研究的目标是：(1)发展可用于解释或预测生物分子或超分子组装行为的理论和计算方法，(2)应用这些方法来帮助解释几种生物物理感兴趣的特定系统的活动，以及(3)培养将继续在理论分子生物物理学和相关领域进行富有成效的研究的学生。该方法开发工作的关键结果预计将包括更快和更准确的方法来描述生物分子动力学的计算机模拟中的静电相互作用。其他的新方法应该允许改进对生物分子及其复合物的相对稳定性（自由能）的描述。这项工作的科学意义在于加深了我们对生物分子和超分子组装的活动的认识。这项工作在创造设计新蛋白质的新工具以及其他有用的分子和设备方面将有实际的好处。教育和基础设施的意义包括指导学生和博士后，他们将进入教师职位和其他科学职业，以及向世界各地的实验室免费分发新软件。

McCammonMCB 0071429The objectives of this research are (1) to develop theoretical and computational methods that can be used to interpret or predict the behavior of biological molecules or supramolecular assemblies, (2) to apply these methods to help explain the activity of several specific systems of biophysical interest, and (3) to train students who will go on to have productive research careers in theoretical molecular biophysics and related areas. Key results of the methods development work are expected to include faster and more accurate methods for describing electrostatic interactions in computer simulations of biomolecular dynamics. Other new methods should allow for improved descriptions of the relative stabilities (free energies) of biomolecules and their complexes. The scientific significance of the work lies in the deepening of our understanding of the activity of biological molecules and supramolecular assemblies. There will be practical benefits of this work in the creation of new tools for designing new proteins, and other useful molecules and devices. The educational and infrastructure significance includes the mentoring of students and postdoctoral fellows who will move into faculty positions and other scientific occupations, and the free distribution of new software to laboratories around the world.