Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations |
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Authors: | Burden Conrad J Oakley Aaron J |
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Affiliation: | Centre for Bioinformation Science, Mathematical Sciences Institute, Australian National University, Canberra, ACT, Australia. Conrad.Burden@anu.edu.au |
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Abstract: | 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. |
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