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Temperature Dependence of Protein Dynamics Simulated with Different Water Models


by Dennis C. Glass

Protein and hydration shell dynamics was investigated as function of temperature and water model. Overall dynamics was invariant under the exchange of the water model (TIP3P, TIP4P, TIP5P) for the investigated temperatures (20-300 K). The data provides evidence that changing the water model in protein simulations may be possible without loss of accuracy.



 

Myoglobin+Water

Figure:  Protein dynamics, using myoglobin as a model system, is studied with three different water models.

 

 

Publication:

Glass, D.C, Krishnan, M., Nutt, D., and Smith, J.C. (2010)
Temperature Dependence of Protein Dynamics Simulated with Three Different Water Models.
Journal of Chemical Theory and Computation, 6(4):1390-1400.
doi: 10.1021/ct9006508

 

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