Theory of Biomolecular Structure and Dynamics

为生物分子系统的计算机模拟研究开发新的理论和计算方法。这些方法将被应用于帮助解释一些化学和生物感兴趣的系统的活性。更具体地说，有效势能函数比分子动力学模拟中常用的更准确，将通过显式包含电子极化来创建。通过对溶剂进行隐式处理，可以得到更近似但可以快速求值的其他势函数。将应用于宿主受体系统中的分子识别，酶-底物相互作用的动力学以及酶促反应的动力学。这项工作的意义在于为实际应用的药物、酶、离子通道和其他分子的设计提供了新的工具；在加深对生物分子活性的认识；为年轻科学家在这个新兴领域的研究生涯做准备。

New theoretical and computational methods for computer simulation studies of biomolecular systems will be developed. These methods will be applied to help explain the activity of several systems of chemical and biological interest. More specifically, effective potential energy functions that are more accurate than those in common use for molecular dynamics simulations will be created by explicit inclusion of electronic polarization. Other potential functions that are more approximate but that can be evaluated rapidly will be created by implicit treatment of solvent. Applications will be made to molecular recognition in host-receptor systems, to the dynamics of enzyme-substrate interactions, and to the kinetics of enzymatic reactions. %%% The significance of the work lies in the provision of new tools for designing drugs, enzymes, ion channels, and other molecules for practical applications; in the deepening understanding of the activity of biological molecules; and in the preparation of young scientists for research careers in this emerging field.