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 Results for articles by Grosse-Kunstleve, R. W.   page 1 of 3 pages.
Introduction
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.1, p. 512 [ doi:10.1107/97809553602060000860 ]
... nger, A. T., Adams, P. D., Clore, G. M., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Kuszewski, J., Nilges, M., ...

Conclusions
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.10, p. 517 [ doi:10.1107/97809553602060000860 ]
Conclusions 18.6.10. Conclusions CNS is a general system for structure determination by X-ray crystallography and solution NMR. It covers the whole spectrum of methods used to solve X-ray or solution NMR structures. The multi-layer architecture allows use of the system with different levels of expertise. The HTML interface ...

Example: combined maximum-likelihood and simulated-annealing refinement
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.9, p. 517 [ doi:10.1107/97809553602060000860 ]
... simulated annealing. References Adams, P. D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum ... 50-61. Brünger, A. T., Krukowski, A. & Erickson, J. W. (1990). Slow-cooling protocols for crystallographic refinement by simulated ... nger, A. T., Kuriyan, J. & Karplus, M. (1987). Crystallographic R factor refinement by molecular dynamics. Science, 235, 458-460. ...

HTML interface
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.8, pp. 516-517 [ doi:10.1107/97809553602060000860 ]
HTML interface 18.6.8. HTML interface The HTML graphical interface uses HTML to create a high-level menu-driven environment for CNS (Fig. 18.6.8.1). Compact and relatively simple Common Gateway Interface (CGI) conversion scripts are available that transform a task file into a form page and the edited form page back ...

Task files
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.7, p. 516 [ doi:10.1107/97809553602060000860 ]
Task files 18.6.7. Task files Task files consist of CNS language statements and module invocations. The CNS language permits the design and execution of nearly any numerical task in X-ray crystallographic structure determination using a minimal set of `hard-wired' functions and routines. A list of the currently available crystallographic ...

Modules and procedures
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.6, pp. 515-516 [ doi:10.1107/97809553602060000860 ]
... . Protein Crystallography, pp. 375-377. London: Academic Press. Hendrickson, W. A. (1979). Phase information from anomalous-scattering measurements. Acta Cryst. A35, 245-247. Hendrickson, W. A. & Lattman, E. E. (1970). Representation of phase probability ...

Symbolic target function
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.5, pp. 514-515 [ doi:10.1107/97809553602060000860 ]
... A40, 410-445. Brünger, A. T. (1992). Free R value: a novel statistical quantity for assessing the accuracy of ... structures. Nature (London), 355, 472-475. Burling, F. T., Weis, W. I., Flaherty, K. M. & Brünger, A. T. (1996). ... disorder with experimental crystallographic phases. Science, 271, 72-77. Hendrickson, W. A. (1991). Determination of macromolecular structures from anomalous ...

Statistical functions
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.4, pp. 513-514 [ doi:10.1107/97809553602060000860 ]
... structure factors. The `save' function computes the statistical average where w is 1 and 2 for centric and acentric reflections, respectively ... the same partitioning used for the test set. References Read, R. J. (1986). Improved Fourier coefficients for maps using phases ... partial structures with errors. Acta Cryst. A42, 140-149. Read, R. J. (1990). Structure-factor probabilities for related structures. ...

Symbols and parameters
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.3, p. 513 [ doi:10.1107/97809553602060000860 ]
Symbols and parameters 18.6.3. Symbols and parameters The CNS language supports two types of data elements which may be used to store and retrieve information. Symbols are typed variables, such as numbers, character strings of restricted length and logicals. Parameters are untyped data elements of arbitrary length that may contain collections ...

The CNS language
Brunger, A. T., Adams, P. D., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Pannu, N. S., Read, R. J., Rice, L. M. and Simonson, T.  International Tables for Crystallography (2012). Vol. F, Section 18.6.2, pp. 512-513 [ doi:10.1107/97809553602060000860 ]
... facility is made for cross-validating statistical properties, such as R values (Brünger, 1992), values (Kleywegt & Brünger, 1996; Read ... group P1. References Adams, P. D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum ... London: Academic Press. Brünger, A. T. (1992). Free R value: a novel statistical quantity for assessing the accuracy ...

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