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Effects of environment on the structure of Pyrococcus furiosus rubredoxin: A molecular dynamics study

Molecular dynamics simulations based on a 0.95‐Å resolution crystal structure of Pyrococcus furiosus have been performed to elucidate the effects of the environment on the structure of rubredoxin, and proteins in general. Three 1‐ns simulations are reported here: two crystalline state simulations at 123 and 300 K, and a solution state simulation at 300 K. These simulations show that temperature has a greater impact on the protein structure than the close molecular contacts of the crystal matrix in rubredoxin, although both have an effect on its dynamic properties. These results indicate that differences between NMR solution structures and X‐ray crystal structures will be relatively minor if they are done at similar temperatures. In addition, the crystal simulations appears to mimic previous crystallographic experiments on the effects of cryo‐temperature on temperature factors, and might provide a useful tool in the structural analysis of protein structures solved at cryo‐temperatures. Proteins 2005. © 2005 Wiley‐Liss, Inc.