Conrad J Burden and Aaron J Oakley 2007 Phys. Biol. 4 79 doi:10.1088/1478-3975/4/2/002
Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations
Conrad J Burden1,2 and Aaron J Oakley3
Show affiliationsMolecular 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.
- PACS
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87.15.H- Dynamics of biomolecules
- Subjects
- Dates
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Issue 2 (June 2007)
Received 5 February 2007, accepted for publication 21 May 2007
Published 11 June 2007
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Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations
Conrad J Burden and Aaron J Oakley 2007 Phys. Biol. 4 79
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