Refinement of large structures by simultaneous minimization of energy and R factor
Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography
, Volume 34 (6): 931 – Nov 1, 1978
Abstract
An improved method of crystallographic structure refinement, especially suitable for large molecules, is described, it is based on simultaneous minimization of a realistic potential-energy function and a crystallographic residual. The method has already proved its worth in the final stages of refinement of two structures; an application to crude wiremodel coordinates of a small protein is described and evaluated.
