The adaption of graphical processing units (GPUs) to biomolecular simulations has made microsecond-scale simulations of biomolecular crystals available on a nearly-routine basis. Here are some ways this data might be used: * Straightforward comparisons between computed and experimental average structures and atomic displacement parameters can be used to identify problems in biomolecular force fields. * Structural fluctuations in the simulations can be used to estimate diffuse scattering intensities, which can be compared to recent measurements using modern detectors.I will show examples of results for lysozyme in three crystal forms, using data collected at CHESS by Steve Mesiburger and Nozomi Ando as a reference.These provide important insights into the contributions to diffuse scatter from water and from lattice vibrations of the protein, and on the contributions from internal motions (such as hinge-bending modes) to observed intensities. * Force fields can provide restraints for cyrstallographic refinements, and a model for density fluctuations in regions of "disordered" or "bulk" solvent (mainly water).Such models appear to account for protein and solvent contributions to Bragg intensities in ways that are a systematic improvement over the procedures used in most protein structure refinement protocols. Early results suggest that many proteins may have more backbone disorder than is reflected in the atomic models deposited in the Protein Data Bank.

What can we learn from MD simulations of biomolecular crystals?

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