DEVELOPMENT OF NEW THEORETICAL METHODS FOR STUDYING MACROMOLECULES

正在进行的研究中最有趣和最重要的领域之一是 新方法的发展。这项正在进行的工作涉及 尚未开发的新技术的开发和表征 我以前试过了。这方面的例子有：智能处理方法 构象搜索数据，执行朗之万法线的算法 对大分子进行模式分析，这是我们实现自由的新方法 能量微扰计算，隐含处理溶剂的方法 以提供疏水效果，而不需要明确包含许多 水分子，允许更好地使用核磁共振数据确定的方法 大分子的溶液结构和快速计算的方法 可获得的大分子体积和表面积。其中大多数都是 正在开发方法，以提供满足当前需求的工具以及 为未来几年的应用项目提供工具。

One of the most interesting and important areas of ongoing research is that of the development of new methods. This ongoing work involves the development and characterization of new techniques that have not been tried before. Examples of this are: intelligent methods for processing conformational searching data, algorithms for performing Langevin normal mode analysis on macromolecules, our new methods for performing free energy perturbation calculation, methods for treating solvent implicitly to provide for hydrophobic affects without the explicit inclusion of many water molecules, methods to allow a better use of NMR data in determining solution structures of macromolecules, and methods to rapidly compute the accessible volume and surface areas of macromolecules. Most of these methods are being developed to provide tools for current needs as well as tools for applied projects in the coming years.