Chapter 20.1 Molecular‐dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin
Crystallography of biological macromolecules
First Online Edition (2006)
Part 20. Energy calculations and molecular dynamics
Published Online: 1 JAN 2006
© International Union of Crystallography 2006
International Tables for Crystallography
How to Cite
Stocker, U. and van Gunsteren, W. F. 2006. Molecular‐dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin. International Tables for Crystallography. F:20:20.1:481–488.
- Published Online: 1 JAN 2006
A unit cell of ubiquitin was simulated for 2 ns using molecular dynamics to investigate the degree of convergence of different molecular properties in crystals. Energies, deviation from the experimentally derived crystal structure, atomic positional fluctuations and dihedral‐angle fluctuations were analysed. Most of the properties examined are converged after 2 ns. The atomic positional deviation from the X‐ray structure had not converged within 2 ns.
- molecular dynamics;
- molecular‐dynamics simulation;