Anisotropic motion within a protein : comparison between X-ray crystallography and molecular dynamics simulation of Human Lysozyme

Abstract

Anisotropic motion within Human Lysozyme was compared between experiment and computer simulation. Thermal ellipsoids for C_α atoms were compared between the temperature factors from the X-ray crystallography and molecular dynamics simulation. The agreement between the experiment and the simulation was not good, however. Possible explanations for the disagreement are discussed.