DEVELOPMENT OF NEW THEORETICAL METHODS FOR STUDYING MACROMOLECULES

点击翻译按钮获取中文摘要

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.