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

Authors

Conrad J. Burden, ANU
Aaron J. Oakley, University of WollongongFollow

RIS ID

38627

Publication Details

Burden, C. J. & Oakley, A. J. (2007). Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations. Physical Biology, 4 (2), 79-90.

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.