IMPROVING FUNCTIONALITY & USABILITY OF AMBER PROGRAM PACKAGE

我正在利用计算机图形学实验室的设施 帮助实施对琥珀套件的修改和改进 程序，并测试琥珀代码的修订版。我是初选 广泛传播的Amber5/UCSF计划的作者，我继续 参与程序的改进和调试。的特点 我一直特别密切参与的琥珀包括核磁共振 精化、自由能计算和接口前端到 安珀。我还参与了自由能的应用 方法通过自由能网格进行配基设计。

I am using the facilities of the Computer Graphics Laboratory to help implement modifications and improvements to the Amber suite of programs, and to test revisions of the Amber code. I am a primary author on the widely distributed Amber5/UCSF program, and I continue to be involved with improving and debugging the program. Features of Amber that I have been particularly closely involved with include NMR refinement, free energy calculations, and the Interface front end to Amber. I have also been involved in applications of free energy methods to ligand design via free energy grids.