Macromolecular Calculations for the XTAL-System of Crystallographic Programs

Abstract

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.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
May 24, 1990
Accession Number
ADA222345

Entities

People

  • James M. Stewart

Organizations

  • University of Maryland

Tags

Communities of Interest

  • C4I

DTIC Thesaurus Topics

  • Beyond Visual Range Missiles
  • Chemical Compounds
  • Chemistry
  • Computer Programs
  • Contracts
  • Crystal Structure
  • Crystallography
  • Maryland
  • Military Research
  • Molecular Biology
  • Plastic Explosives
  • Teamwork
  • Universities

Fields of Study

  • Chemistry

Readers

  • Computer Science.
  • Materials Science and Engineering.
  • Molecular and Cellular Biochemistry