International Tables for Crystallography (2006). Vol. F. ch. 20.2, pp. 489-495
https://doi.org/10.1107/97809553602060000706 |
Chapter 20.2. Molecular-dynamics simulations of biological macromolecules
Contents
- 20.2. Molecular-dynamics simulations of biological macromolecules (pp. 489-495) | html | pdf | chapter contents |
- 20.2.1. Introduction (p. 489) | html | pdf |
- 20.2.2. The simulation method (p. 489) | html | pdf |
- 20.2.3. Potential-energy function (pp. 489-491) | html | pdf |
- 20.2.4. Empirical parameterization of the force field (p. 491) | html | pdf |
- 20.2.5. Modifications in the force field for structure determination (p. 491) | html | pdf |
- 20.2.6. Internal dynamics and average structures (p. 491) | html | pdf |
- 20.2.7. Assessment of the simulation procedure (p. 492) | html | pdf |
- 20.2.8. Effect of crystallographic atomic resolution on structural stability during molecular dynamics (pp. 492-494) | html | pdf |
- References | html | pdf |
- Figures
- Fig. 20.2.7.1. Structural comparison and radii of gyration of various proteins as a function of time in the molecular-dynamics simulation (p. 492) | html | pdf |
- Fig. 20.2.8.1. Cα tracings of BPTI (p. 493) | html | pdf |
- Fig. 20.2.8.2. BPTI r.m.s. coordinate differences between the energy-minimized crystallographic structure and MD snapshots from three simulations (p. 493) | html | pdf |
- Tables