Molecular Dynamics Simulations of Proteins

Simulations have brought about a conceptual change in our understanding of biomolecules. Instead of viewing protein functions such as enzymatic catalysis only in terms of the structural data provided by high-resolution x-ray crystallography, one now recognizes the important role of the internal atomic motions. The average atomic positions corresponding to the x-ray structure still allow discussion of many aspects of biomolecular function in the language of structural chemistry; however, the recognition of the importance of fluctuations opens the way for more sophisticated and accurate interpretations of biomolecular properties.