Results 241 to 250 of about 297,066 (279)
Coupling constants again: Experimental restraints in structure refinement
Journal of Computer-Aided Molecular Design, 1994 Utilization of coupling constants as restraints in computational structure refinement is reviewed. In addition, we address the effect of conformational averaging and examine different approaches to apply the restraints when the experimental observable is obviously a result of averaging. Here, two different computational methods are compared.
Thomas Huber, Horst Kessler, Dale Mierke
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Improved dihedral-angle restraints for protein structure refinement
Journal of Applied Crystallography, 2003Because of the relatively low-resolution diffraction of typical protein crystals, structure refinement is usually carried out employing stereochemical restraints to increase the effective number of observations. Well defined values for bond lengths and angles are available from small-molecule crystal structures.
J P Priestle, John P Priestle
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Rietveld refinement and structure verification using `Morse' restraints
Journal of Applied Crystallography, 2012A new restraint scheme for Rietveld refinement based on Morse bond energy potential is introduced, in which the asymmetry of the Morse potential allows the refinement to `break' the incorrectly placed bonds. The analysis of bond-length distributions at different values of restraint strength reveals a visible difference in behavior of wrong and correct ...
Artem O Dmitrienko +2 more
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Constraints and restraints in refinement
2006In crystallographic refinement a great deal is known about a crystal before any diffraction data are collected. Chapter 8.3 discusses ways to make use of this prior knowledge by applying constraints and restraints to the model. The most obvious constraints, which may be applied either by using Lagrange undetermined multipliers or by reducing the number
E Prince
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Atomic refinement with correlated solid-state NMR restraints
Journal of Magnetic Resonance, 2003The orientation data provided by solid-state NMR can provide a great deal of structural information about membrane proteins. The quality of the information provided is, however, somewhat degraded by sign degeneracies in measurements of the dipolar coupling tensor.
Richard, Bertram +5 more
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PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures [PDF]
Acta Crystallographica Section D: Biological Crystallography, 2008 The number and variety of macromolecular structures in complex with ;hetero' ligands is growing. The need for rapid delivery of correct geometric parameters for their refinement, which is often crucial for understanding the biological relevance of the structure, is growing correspondingly.
Dusan Turk, Jure Pražnikar
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Knowledge-Based B-Factor Restraints for the Refinement of Proteins
Journal of Applied Crystallography, 1996A new type of restraint for the B factors of atoms in low- to-moderate resolution models of proteins is proposed. This restraint incorporates the knowledge that the B factors of two atoms bonded to each other may be systemically different. In addition, some bonded pairs of atoms will be more consistent from structure to structure than others.
Dale Tronrud
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Conformation-dependent backbone geometry restraints set a new standard for protein crystallographic refinement [PDF]
FEBS Journal, 2014 Ideal values of bond angles and lengths used as external restraints are crucial for the successful refinement of protein crystal structures at all but the highest of resolutions. The restraints in common use today have been designed on the assumption that each type of bond or angle has a single ideal value that is independent of context.
Nigel W Moriarty +2 more
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Are time-averaged restraints necessary for nuclear magnetic resonance refinement?
Journal of Molecular Biology, 1991David Pearlman, P A Kollman
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Drinking restraint: Refinement of a construct and prediction of alcohol consumption
Cognitive Therapy and Research, 1989The Restrained Drinking Scale (RDS) was designed to measure an individual's preoccupation with controlling alcohol intake. Cluster analyses indicated that the original RDS could be divided into four subscales. One of the subscales measured frequency and occasions for heavy drinking, and was therefore conceptually and statistically confounded with self ...
R. Lorraine Collins +2 more
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