Enhanced macromolecular refinement by simulated annealing
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
ch. 18.2,
pp. 466-473
[ doi:10.1107/97809553602060000856 ]
9514819 and ASC 93–181159).
References
Abramowitz, M. & Stegun, I. (1968). Handbook of Mathematical Functions. Applied Mathematics Series, Vol. 55, p. 896. New York: Dover Publications. Google Scholar
Adams,
P.
D ...
Searching conformational space
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.4,
pp. 468-470
[ doi:10.1107/97809553602060000856 ]
Publications. Google Scholar
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum likelihood enhances crystallographic simulated annealing refinement. Proc. Natl Acad. Sci. USA, 94, 5018–5023. Google ...
[
more
results from section 18.2.4 in volume F]
Conclusions
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.8,
pp. 472-472
[ doi:10.1107/97809553602060000856 ]
are implemented in the software suite Crystallography & NMR System (Brunger et al., 1998). A pre-release of the software suite is available upon request.
References
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger ...
A priori chemical information
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.3.2,
pp. 468-468
[ doi:10.1107/97809553602060000856 ]
[
more
results from section 18.2.3 in volume F]
Introduction
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.1,
pp. 466-466
[ doi:10.1107/97809553602060000856 ]
; Burling et al., 1996).
References
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum likelihood enhances crystallographic simulated annealing refinement. Proc. Natl Acad. Sci ...
Ensemble models
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.7,
pp. 471-472
[ doi:10.1107/97809553602060000856 ]
Examples
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.5,
pp. 470-471
[ doi:10.1107/97809553602060000856 ]
by this method.
References
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum likelihood enhances crystallographic simulated annealing refinement. Proc. Natl Acad. Sci. USA, 94, 5018 ...
Multi-start refinement and structure-factor averaging
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.6,
pp. 471-471
[ doi:10.1107/97809553602060000856 ]
Cross validation
Brunger, A. T.,
Adams, P. D. and
Rice, L. M.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.2.2,
pp. 466-467
[ doi:10.1107/97809553602060000856 ]
CNS, a program system for structure-determination and 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,
ch. 18.6,
pp. 512-519
[ doi:10.1107/97809553602060000860 ]
References
Adams,
P.
D., Pannu, N. S., Read, R. J. & Brünger, A. T. (1997). Cross-validated maximum likelihood enhances crystallographic simulated annealing refinement. Proc. Natl Acad. Sci. USA, 94, 5018–5023. Google Scholar ...
