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.