Macromolecular Calculations for the XTAL-System of Crystallographic Programs
Annual rept. 1 Jun 1989-31 May 1990
MARYLAND UNIV COLLEGE PARK DEPT OF CHEMISTRY AND BIOCHEMISTRY
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During the last year effort has been concentrated on the completion of two programs to carry out least-squares refinement of macromolecules which preserve canonical stereo-chemistry. In addition, two other programs were completed, documented and placed in the XTAL system. In the coming year testing, debugging, and documentation will continue and a new program for crystallographic phase determination by maximum entropy methods will be written and tested. In addition three new links which should speed up the least-squares refinement process by approximately two orders of magnitude will be developed. Keywords Macromolecular crystallography Protein crystallography Crystallographic computing Computing for molecular biology.