Theory of Biomolecular Structure and Dynamics

计算机模拟的新理论和计算方法 将开展生物分子系统的研究。 这些方法 将被用来帮助解释几个系统的活动 化学和生物学的兴趣。 更具体地说， 有效势能函数比 那些通常用于分子动力学模拟的将是 这是由电子极化的明确包含而产生的。 其他 势函数更近似，但可以 快速评估将通过隐式处理创建 溶剂后 将应用于分子识别， 宿主-受体系统，酶-底物动力学 相互作用，以及酶促反应的动力学。 %%% 这项工作的意义在于提供新的工具 用于设计药物、酶、离子通道和其他分子 为实际应用;在加深对 活性的生物分子;并在准备年轻的 科学家在这一新兴领域的研究事业。

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.