All-atom modeling of anisotropic atomic fluctuations in protein crystal structures.

@article{Hafner2011AllatomMO,
  title={All-atom modeling of anisotropic atomic fluctuations in protein crystal structures.},
  author={Jeffrey P. Hafner and Wenjun Zheng},
  journal={The Journal of chemical physics},
  year={2011},
  volume={135 14},
  pages={
          144114
        }
}
The accurate modeling of protein dynamics in crystalline states is essential for the development of computational techniques for simulating protein dynamics under physiological conditions. Following a previous coarse-grained modeling study of atomic fluctuations in protein crystal structures, we have refined our modeling with all-atom representation and force field. We have calculated the anisotropic atomic fluctuations of a protein structure interacting with its crystalline environment either… 
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