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 新技术的开发和表征， 以前试过。这方面的例子有：智能处理方法 构象搜索数据，进行朗之万正规化的算法， 模式分析的大分子，我们的新方法进行免费的 能量微扰计算，隐式处理溶剂的方法 为了提供疏水作用而不明确包括许多 水分子，方法，以允许更好地利用核磁共振数据在确定 大分子的溶液结构，以及快速计算 大分子的可及体积和表面积。大多数这些 正在开发方法，以提供满足当前需求的工具， 在未来几年中，应用项目的工具。

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.