Results 251 to 260 of about 297,066 (279)
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Acta Crystallographica Section B: Structural Science, 1983
Restrained least-squares refinement of the met and azidomet forms of hemerythrin has been carried out at 2.0/k resolution. Average values for the Fe-ligand bond distances from the four subunits in the asymmetric unit were used as restraints in the following refinement cycle.
Ronald E Stenkamp +2 more
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Restrained least-squares refinement of the met and azidomet forms of hemerythrin has been carried out at 2.0/k resolution. Average values for the Fe-ligand bond distances from the four subunits in the asymmetric unit were used as restraints in the following refinement cycle.
Ronald E Stenkamp +2 more
exaly +2 more sources
Refinement through restraint: bringing down the cost of verification
ACM SIGPLAN Notices, 2016We present a framework aimed at significantly reducing the cost of verifying certain classes of systems software, such as file systems. Our framework allows for equational reasoning about systems code written in our new language, Cogent. Cogent is a restricted, polymorphic, higher-order, and purely functional language with linear types and without the ...
Liam O'Connor +8 more
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Atomic Refinement Using Orientational Restraints from Solid-State NMR
Journal of Magnetic Resonance, 2000We describe a procedure for using orientational restraints from solid-state NMR in the atomic refinement of molecular structures. Minimization of an energy function can be performed through either (or both) least-squares minimization or molecular dynamics employing simulated annealing.
R, Bertram +3 more
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Restraints in temperature-factor refinement for macromolecules: an evaluation by molecuar dynamics
Acta Crystallographica Section B: Structural Science, 1985Wayne A Hendrickson
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An expert protein loop refinement protocol by molecular dynamics simulations with restraints
Expert Systems with Applications, 2013Protein structure prediction (PSP) is a long standing problem in structural biology and bioinformatics. Within the PSP problem loop refinement is a major bottleneck. In this article we report the latest version of the CReF expert predictor system for the PSP problem with emphasis on loop refinement of the approximate 3-D structure 1ZDD_P of the Z34C ...
Karina C. M. Dall'Agno +1 more
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International Journal of Peptide and Protein Research, 1994
A refinement procedure commonly used after distance geometry calculations has been modified to include the use of experimental restraints from coupling constants and hydrogen bonds. Fewer experimental distance constraints (NOEs) are available for peptides as compared to proteins; therefore it is important to incorporate other conformational restraints ...
Armin Geyer, Horst Kessler, Dale Mierke
exaly +3 more sources
A refinement procedure commonly used after distance geometry calculations has been modified to include the use of experimental restraints from coupling constants and hydrogen bonds. Fewer experimental distance constraints (NOEs) are available for peptides as compared to proteins; therefore it is important to incorporate other conformational restraints ...
Armin Geyer, Horst Kessler, Dale Mierke
exaly +3 more sources
Structure refinement using time-averaged J-coupling constant restraints
Journal of Biomolecular NMR, 1993We describe a new penalty function for use in restrained molecular dynamics simulations which allows experimental J-coupling information to be enforced as a time-averaged, rather than instantaneous, quantity. The pseudo-energy term has been formulated in terms of a calculated J value (a measured quantity) rather than the relevant dihedral angle (a ...
Torda, Andrew E. +4 more
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Refinement of rubredoxin from Desulfovibrio vulgaris at 1.0 Å with and without restraints
Acta Crystallographica Section B Structural Science, 1992X-ray data have been recorded from crystals of rubredoxin derived from the bacterium Desulfovibrio vulgaris to a resolution of 1.0 A using in part synchrotron radiation and in part X-rays from a sealed-tube Mo K alpha source. In both cases an imaging-plate scanner was used as detector.
Z, Dauter, L C, Sieker, K S, Wilson
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Restraints and constraints in Rietveld refinement
1993Abstract In the same year as Rietveld’s paper, ‘A Profile Refinement Method for Nuclear and Magnetic Structures’ appeared (Rietveld 1969), Meier and Villiger ( 1969) published an article, the German title of which could be translated as ‘A Distance Refinement Method for the Determination of Atomic Coordinates of Idealized Framework ...
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Acta Crystallographica Section D Biological Crystallography, 2004
The Poisson-Boltzmann formulism has been developed as a restraint for electrostatic interactions during the crystallographic refinement of macromolecules. It accounts implicitly for the effects of solvent and mobile ions, which are usually not included as restraints in the refinement of experimental structures.
Andrei, Korostelev +2 more
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The Poisson-Boltzmann formulism has been developed as a restraint for electrostatic interactions during the crystallographic refinement of macromolecules. It accounts implicitly for the effects of solvent and mobile ions, which are usually not included as restraints in the refinement of experimental structures.
Andrei, Korostelev +2 more
openaire +2 more sources