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Anisotropic Atomic Motions In High-Resolution Protein Crystallography Molecular Dynamics Simulations, Conrad J. Burden, Aaron J. Oakley

Faculty of Science - Papers (Archive)

Molecular dynamics (MD) simulations using empirical force fields are popular for the study of proteins. In this work, we compare anisotropic atomic fluctuations in nanosecond-timescale MD simulations with those observed in an ultra-high-resolution crystal structure of crambin. In order to make our comparisons, we have developed a compact graphical technique for assessing agreement between spatial atomic distributions determined by MD simulations and observed anisotropic temperature factors.