Suggested reading on crystallographic simulations

Lars Meinhold and Jeremy C. Smith. (2007) "Protein Dynamics from X-Ray Crystallography: Anisotropic, Global Motion in Diffuse Scattering Patterns." Proteins 66:941-953.
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Lars Meinhold, Franci Merzel, and Jeremy C. Smith. (2007) "Lattice dynamics of a protein crystal." Physical Review Letters 99:138101.
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David S. Cerutti, Isolde Le Trong, Ronald E. Stenkamp, and Terry P. Lybrand. (2008) "Simulations of a protein crystal: Explicit treatment of crystallization conditions links theory and experiment in the streptavidin.biotin complex." Biochemistry 47:12065-12077.
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David S. Cerutti, Isolde Le Trong, Ronald E. Stenkamp, and Terry P. Lybrand. (2009) "Dynamics of the streptavidin-biotin complex in solution and in its crystal lattice: Distinct behavior revealed by molecular simulations." J. Phys. Chem. B 113:6971-6985.
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Michael J. Schnieders, Timothy D. Fenn, Vijay S. Pande, and Axel T. Brunger. (2009) "Polarizable atomic multipole refinement: Application to peptide crystals." Acta. Crystallogr. D. 65:952-965.
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D.S. Cerutti, P.L. Freddolino, R.E. Duke and David A. Case. (2010) "Simulations of a protein crystal with a high resolution X-ray structure: Evaluation of force fields and water models." J. Phys. Chem. B 114:12811-12824. (This paper describes our results for the 1AHO system used for this tutorial.)

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