Related Experiment Video
Updated: Jul 13, 2026

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
Published on: April 13, 2022
Anisotropic atomic motions in high-resolution protein crystallography molecular dynamics simulations
Conrad J Burden1, Aaron J Oakley
1Centre for Bioinformation Science, Mathematical Sciences Institute, Australian National University, Canberra, ACT, Australia. Conrad.Burden@anu.edu.au
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.
More Related Videos
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
X-ray Crystallography
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

