Sentence examples for distance violation from inspiring English sources

The ensemble refinement showed that a minimum of four conformers was required to fully satisfy the intermolecular CXMS restraints with an average distance violation close to 0 Å (Fig. 4A).

The penalty for a distance violation was defined as kΔ2, as the force constant k was gradually ramped from 1 to 30 kcal/(mol · Å2), as the bath temperature cooled from 3000 K to room temperature in the simulated annealing protocol.

A final set of 500 structures was calculated, from which the 20 lowest-energy structures that satisfied the experimental restraints (no distance violation >0.2 Å, no torsion angle violation >5°, and no RDC violation >5 Hz) were selected for analysis.

At the end of stage one, 50 structures were obtained that satisfy all distance and dihedral experimental restraints (no distance violation of >0.2 Å and no torsion angle violation of >5°), including all of those involving the five metal complexes.

The structures have no distance violations greater than 0.3 Å and no dihedral violations greater than 3.0°.

The converged structures had no distance violations greater than 0.5 Å and no dihedral angle restraint violations greater than 5°.

These conformers exhibit excellent bond and stereochemical properties, with no NOE-derived distance violations greater than 0.5 Å or dihedral angle violations greater than 5°.

The final ensemble containing the 20 lowest-energy structures, contained neither distance violations > 0.5 A, nor dihedral angle violation > 5°, and was validated by using the iCing validation suite [ 53].

All structures were refined to the point where there were no angle violations larger than 5° and no distance violations larger than 0.2 Å (1 Å=0.1 nm) in 80% of the structures.

Ten structures with the lowest total energies and without distance violations (>0.2 Å) were subjected to an additional 100 ps of restrained MD using the program AMBER (version 9, ff99 force field).

Graphical User Interface: An intuitive graphical user interface (Supplementary Fig. S1B) enables specification of the number of CPU nodes, steps and cycles to be used in CYANA iterations, the limit on the number of NOESY peaks to be searched for on the basis of local peak maxima, and the weighting factors for RMSD distance violations and torsion angle dispersions.