Refinement of large structures by simultaneous minimization of energy and R factorInternational Union of Crystallography (IUCr) - Tập 34 Số 6 - Trang 931-935 - 1978
A. Jack, Michael Levitt
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 ...... hiện toàn bộ