DEVELOPMENT OF AMBER, PROGRAM PACKAGE FOR MOLECULAR MODELING

在过去的一年里，我使用了电脑的功能

During the past year, I have used the facilities of the Computer Graphics Laboratory primarily as an aid to developing and testing the Amber program. 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 free energy calculations, NMR refinement, and the Interface front end, which makes Amber much simpler to us. Either directly or indirectly, my access to UCSF facilities have aided in performing the work described in papers which were published over the last year.