Refinement of crystal structure

Sheldrick, G.M., SHELX96. Program for the Refinement of Crystal Structures, University of Gbttingen, Gbttingen, Germany, 1996. 

Sheldrick, G. M. Program for the refinement of Crystal Structures University of Gottingen, Germany, 1993/1997. 

Cid-Dresdner, H. (1965) Determination and refinement of crystal structure of turquoise, CuA16(P04)4(0H)8.4H20. Zeit. Krist., 121, 87-113. 

Cady, H. H. and Smith, L. C. (1962). Studies on the polymorphs of HMX. Los Alamos Scientific Laboratory LAMS-2652, Chemistry (THD-4500 17th ed.) based on Contract W-7405-ENG 36 with the U. S. Atomic Energy Commission. [278,279t, 280] Cady, H. H. and Larson, A. C. (1975). Pentaerythritrol tetranitrate II Its crystal structure and transformation to PETNI, an algorith for refinement of crystal structures with poor data. Acta Crystallogr. B, 31, 1864-9. [284]... 

K. Nilsson, G. Kleywegt U. Ryde (2000) Quantum chemical refinement of crystal structures , manuscript in preparation. 

G. M. Sheidrick, SHELXTL for NT. Program forthe Solution and Refinement of Crystal Structures. Bruker Anaiyticai X-ray Systems inc., Madison, Wisconsin, USA (1998). 

The structural stability and the biological activity of protein molecules are dependent upon the interactions of the protein with solvent. Protein crystals typically contain 50% solvent and this component needs to be accounted for in the calculation of structure factors. In turn, the refinement of crystal structures and their solvent content leads to a description of the ordered water molecules and the bulk solvent continuum. 

D. Viterbo, Chapter 6, Solution and refinement of crystal structures, in C. Giacovazzo, H. L. Monaco, G. Artioli, D. Viterbo, G. Ferraris, G. Gilli, G. Zanotti and M. Catti, Fundamentals of Crystal-... 

Viterbo, D. (1992) Solution and refinement of crystal structures. In Giacovazzo, C. (ed.). Fundamentals of Crystallography, pp. 319-401. Oxford University Press, Oxford. 

Sasaki, S., (1982). "A Fortran program for the least-squares refinement of crystal structure" XL Report, ESS, State Univ, of New York, pp.1-17. 

G.M. Sheldrick, SHELXL97 Program for the refinement of crystal structures (1997)... 

The field of application of biomolecular simulations is manifold. It reaches from validation and optimization of previously built homology models, refinement of crystal structures, to the prediction of protein-ligand, and pxrotein-protein interactions, to the study of... 

The Rietveld method was originally devised for the refinement of crystal structures using neutron powder diffraction (Rietveld 1969) and was later extended to XRD (Young et al. 1977) and eventually to QPA (Bish and Howard 1988 Hill and Howard 1987). For an in-depth description of the various aspects and applications of the Rietveld method, the reader is referred to Dinnebier and Billinge (2008) and Young (1993). The following notes will focus on the application of the Rietveld method to QPA. 

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