IMPROVING FUNCTIONALITY &USABILITY OF AMBER PROGRAM PACKAGE

$136P41FY2000RRNIH

University Of California San Francisco, San Francisco CA

Investigators

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Abstract

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.

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