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REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE

Our goal is to enable researchers using X-ray crystallography to obtain better three-dimensional structures of biomolecules and hence better understanding of the underlying biology. To this end we have brought together a highly collaborative team of researchers to develop new software for macromolecular X-ray crystallography. This team includes scientists from Lawrence Berkeley Laboratory, Los Alamos National Laboratory, Cambridge University and Duke University. We have developed a highly automated system, PHENIX, for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. We propose to accelerate the development of our methods as they are of immediate benefit to the structural biology and general research community. In order to achieve this we propose to employ a new postdoctoral researcher who will work closely with the developers from the LBNL, LANL and Duke sites. They will work on the integration of validation methods and development of easy to use tools for researchers to validate structures. A tighter integration between model building, refinement, and validation will further reduce the likelihood of errors, large and small. Computing facilities are a key research tool for the development of PHENIX, we therefore propose to accelerate our testing and algorithm development by purchasing computing equipment to be used by all PHENIX developers. Finally, we propose to use a small company (Objexx) to convert our existing Fortran SOLVE/RESOLVE code to C++ such that it can be maintained and integrated into our Python programming environment, resulting in better, automated tools for researchers.

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