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Results for DC.creator="H." AND DC.creator="A." AND DC.creator="Hauptman" in section 16.1.12 of volume F |
Computer programs for dual-space phasing
International Tables for Crystallography (2012). Vol. F, Section 16.1.12, pp. 426-429 [ doi:10.1107/97809553602060000850 ]
... 2006) and its successor ACORN2 (Dodson & Woolfson, 2009) start with a fragment. This fragment can be very small: 1-8% in ... from poor starting phase sets that are usually derived from a known fragment. However, since this fragment can be very small, and since for P1 structures a single heavy atom at the origin suffices as a ...
SUPERFLIP: charge flipping
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.6, pp. 428-429 [ doi:10.1107/97809553602060000850 ]
SUPERFLIP: charge flipping 16.1.12.6. SUPERFLIP: charge flipping Charge flipping is a disturbingly simple dual-space algorithm (Oszlányi & Süto, 2004 ... the structure solution process. The electron density is sampled on a discrete rectangular grid of pixels with values [rho]i, i ... 1, Npix. The algorithm proceeds iteratively. To begin the process, a starting set of structure factors is created by combining ...
HySS
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.5, p. 428 [ doi:10.1107/97809553602060000850 ]
... two-atom fragments is performed by Fourier methods followed by a peak search rather than a random search, (2) the use of the tangent formula in ... R. W., Moriarty, N. W., Sauter, N. K., Zwart, P. H., Gopal, K., Ioerger, T. R., Kanbi, L., McKee, E., ...
SnB and BnP
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.4, p. 428 [ doi:10.1107/97809553602060000850 ]
... the first program to solve small macromolecules ab initio, using a global cost function [equation (16.1.4.2)] that reflects how well the ... Appl. Cryst. 35, 374-376. Weeks, C. M., Blessing, R. H., Miller, R., Mungee, R., Potter, S. A., Rappleye, J., Smith, G. D., Xu, H. & Furey, W. ( ...
SHELX
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.3, p. 428 [ doi:10.1107/97809553602060000850 ]
... of the SHELX system, see Sheldrick (2008). SHELXC is a housekeeping program designed to prepare the necessary files for SHELXD ... Sheldrick, G. M., Rose, J. & Wang, B.-C. (2007). A parallel program using SHELXD for quick heavy-atom partial structure ... Z. Kristallogr. 217, 644-650. Sheldrick, G. M. (2008). A short history of SHELX. Acta Cryst. A64, 112-122. ...
IL MILIONE
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.2, pp. 427-428 [ doi:10.1107/97809553602060000850 ]
IL MILIONE 16.1.12.2. IL MILIONE The IL MILIONE software is a product of the Bari group (Burla et al., 2007). It provides a complete suite of programs for structure solution including software for ... using density modification is employed along with the use of a resolution extension procedure. For the initial phasing, triplet invariants ...
ACORN
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.1, pp. 426-427 [ doi:10.1107/97809553602060000850 ]
... 2006) and its successor ACORN2 (Dodson & Woolfson, 2009) start with a fragment. This fragment can be very small: 1-8% in ... from poor starting phase sets that are usually derived from a known fragment. However, since this fragment can be very small, and since for P1 structures a single heavy atom at the origin suffices as a ...
CRUNCH2 - Karle-Hauptman determinants
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.7, p. 429 [ doi:10.1107/97809553602060000850 ]
CRUNCH2 - Karle-Hauptman determinants 16.1.12.7. CRUNCH2 - Karle-Hauptman determinants The program CRUNCH2 is quite different to the other ... of some E-map recycling at the end to complete a substructure, CRUNCH2 operates entirely in reciprocal space by maximizing ...
International Tables for Crystallography (2012). Vol. F, Section 16.1.12, pp. 426-429 [ doi:10.1107/97809553602060000850 ]
... 2006) and its successor ACORN2 (Dodson & Woolfson, 2009) start with a fragment. This fragment can be very small: 1-8% in ... from poor starting phase sets that are usually derived from a known fragment. However, since this fragment can be very small, and since for P1 structures a single heavy atom at the origin suffices as a ...
SUPERFLIP: charge flipping
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.6, pp. 428-429 [ doi:10.1107/97809553602060000850 ]
SUPERFLIP: charge flipping 16.1.12.6. SUPERFLIP: charge flipping Charge flipping is a disturbingly simple dual-space algorithm (Oszlányi & Süto, 2004 ... the structure solution process. The electron density is sampled on a discrete rectangular grid of pixels with values [rho]i, i ... 1, Npix. The algorithm proceeds iteratively. To begin the process, a starting set of structure factors is created by combining ...
HySS
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.5, p. 428 [ doi:10.1107/97809553602060000850 ]
... two-atom fragments is performed by Fourier methods followed by a peak search rather than a random search, (2) the use of the tangent formula in ... R. W., Moriarty, N. W., Sauter, N. K., Zwart, P. H., Gopal, K., Ioerger, T. R., Kanbi, L., McKee, E., ...
SnB and BnP
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.4, p. 428 [ doi:10.1107/97809553602060000850 ]
... the first program to solve small macromolecules ab initio, using a global cost function [equation (16.1.4.2)] that reflects how well the ... Appl. Cryst. 35, 374-376. Weeks, C. M., Blessing, R. H., Miller, R., Mungee, R., Potter, S. A., Rappleye, J., Smith, G. D., Xu, H. & Furey, W. ( ...
SHELX
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.3, p. 428 [ doi:10.1107/97809553602060000850 ]
... of the SHELX system, see Sheldrick (2008). SHELXC is a housekeeping program designed to prepare the necessary files for SHELXD ... Sheldrick, G. M., Rose, J. & Wang, B.-C. (2007). A parallel program using SHELXD for quick heavy-atom partial structure ... Z. Kristallogr. 217, 644-650. Sheldrick, G. M. (2008). A short history of SHELX. Acta Cryst. A64, 112-122. ...
IL MILIONE
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.2, pp. 427-428 [ doi:10.1107/97809553602060000850 ]
IL MILIONE 16.1.12.2. IL MILIONE The IL MILIONE software is a product of the Bari group (Burla et al., 2007). It provides a complete suite of programs for structure solution including software for ... using density modification is employed along with the use of a resolution extension procedure. For the initial phasing, triplet invariants ...
ACORN
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.1, pp. 426-427 [ doi:10.1107/97809553602060000850 ]
... 2006) and its successor ACORN2 (Dodson & Woolfson, 2009) start with a fragment. This fragment can be very small: 1-8% in ... from poor starting phase sets that are usually derived from a known fragment. However, since this fragment can be very small, and since for P1 structures a single heavy atom at the origin suffices as a ...
CRUNCH2 - Karle-Hauptman determinants
International Tables for Crystallography (2012). Vol. F, Section 16.1.12.7, p. 429 [ doi:10.1107/97809553602060000850 ]
CRUNCH2 - Karle-Hauptman determinants 16.1.12.7. CRUNCH2 - Karle-Hauptman determinants The program CRUNCH2 is quite different to the other ... of some E-map recycling at the end to complete a substructure, CRUNCH2 operates entirely in reciprocal space by maximizing ...
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