International Tables for Crystallography (2012). Vol. F. ch. 18.10, pp. 534-538
https://doi.org/10.1107/97809553602060000864 |
Chapter 18.10. PrimeX and the Schrödinger computational chemistry suite of programs
Contents
- 18.10. PrimeX and the Schrödinger computational chemistry suite of programs (pp. 534-538) | html | pdf | chapter contents |
- 18.10.1. Introduction (p. 534) | html | pdf |
- 18.10.2. Computational environment (pp. 534-535) | html | pdf |
- 18.10.3. Achieving the mission of PrimeX (pp. 535-536) | html | pdf |
- 18.10.4. PrimeX implementation and theory (pp. 536-538) | html | pdf |
- 18.10.4.1. Force-field model and automatic atom typing (p. 536) | html | pdf |
- 18.10.4.2. Reciprocal-space calculations (pp. 536-537) | html | pdf |
- 18.10.4.3. Real-space tools (p. 537) | html | pdf |
- 18.10.4.4. Water placement (p. 537) | html | pdf |
- 18.10.4.5. Ligand placement (p. 537) | html | pdf |
- 18.10.4.6. Validation (pp. 537-538) | html | pdf |
- 18.10.5. Conclusion (p. 538) | html | pdf |
- References | html | pdf |
- Figures
- Fig. 18.10.2.1. The project table entries track the steps of this refinement in progress (p. 535) | html | pdf |
- Fig. 18.10.3.1. The hydrogen-bond network optimizer clusters hydrogen-bond donors and acceptors to group together those that could possibly interact, so that these interactions can be efficiently optimized (p. 536) | html | pdf |
- Fig. 18.10.4.1. The ligand/solvent placement GUI provides a list of electron-density blobs from a map with coefficients Fo − Fc, together with their volume, and several ways to specify the molecules to be placed into the electron density (p. 537) | html | pdf |
- Fig. 18.10.4.2. The density fit table provides a convenient method for finding residues where the main chain or side chain in the model poorly fits the electron density (p. 538) | html | pdf |
- Tables