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Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations

Burden, Conrad; Oakley, Aaron


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.

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Physical Biology
DOI: 10.1088/1478-3975/4/2/002


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