Results 261 to 270 of about 297,066 (279)

Time Averaged Distance Restraints in NMR Based Structural Refinement

1991
We discuss a method for the refinement of NMR based solution structures which attempts to account for the effect of mobility on measured NMR data. Rather than regard the NOE as a measure of a static distance, we attempt to account for the fact that the measured quantity actually reflects a time averaged property of the molecule.
Andrew E. Torda, Ruud M. Scheek, Wilfred F. van Gunsteren   +2 more
openaire   +1 more source

Combined Rietveld and stereochemical restraint refinement of a protein crystal structure

Journal of Applied Crystallography, 1999
By combining high-resolution X-ray powder diffraction data and stereochemical restraints, Rietveld refinement of protein crystal structures has been shown to be feasible. A refinement of the 1261-atom protein metmyoglobin was achieved by combining 5338 stereochemical restraints with a 4648-step (dmin= 3.3 Å) powder diffraction pattern to give the ...
openaire   +1 more source

Atomic accessible and contact surfaces as restraints in the Hendrickson & Konnert refinement program

Journal of Applied Crystallography, 1991
A computer algorithm is presented for calculating and, if required, optimizing the extent of atomic areas in a molecule that are accessible to the solvent or in contact with non-solvent atoms either from the same or from another molecule. The algorithm has been implemented as new restraints in a modified version of the least-squares refinement program ...
X. de la Cruz, I. Fita
openaire   +1 more source

In situ refinement restraints from quantum mechanical methods

Acta Crystallographica Section A Foundations and Advances, 2023
Nigel W. Moriarty, Dorothee C. Liebschner, Billy K. Poon, Paul D. Adams   +3 more
openaire   +1 more source

The Restraint Platform - refinement of long term restraining of dogs for experimental procedures

2014
All experimental procedures should be evaluated and, if possible, altered to reduce discomfort, pain and/or distress and to enhance the involved animal’s well-being. This short communication describes a new method for the long term restraining of dogs for experimental procedures like multiple blood sampling.
Mikkelsen, Lars Friis, Bentsen, Heidi, Gerlach, Birgitte   +2 more
openaire   +1 more source

Hydrogen atom restraints and disorder treatment in Hirshfeld atom refinement of polypeptides

Acta Crystallographica Section A Foundations and Advances, 2023
L. A. Malaspina, R. Sankolli, F. Kleemiss, E. Wieduwilt, A. Genoni, S. Grabowsky   +5 more
openaire   +1 more source

Carbonyl CSA Restraints from Solution NMR for Protein Structure Refinement

Journal of the American Chemical Society, 2001
R S, Lipsitz, N, Tjandra
openaire   +2 more sources

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Acta Crystallographica Section D: Biological Crystallography, 2012
Oliver Smart, Peter Keller, Gérard Bricogne   +2 more
exaly   +2 more sources

Stereochemical restraints revisited: how accurate are refinement targets and how much should protein structures be allowed to deviate from them?

Acta Crystallographica Section D: Biological Crystallography, 2007
Miroslaw Gilski, Alexander Wlodawer, Zbigniew Dauter   +2 more
exaly  

Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics

Acta Crystallographica Section D: Biological Crystallography, 2005
Kenneth M. Merz Jr., Hemant P Yennawar
exaly