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After minimization of the solvent, the entire system was minimized by steepest descent for 1000 steps and then minimized by conjugate gradient descent for 1500 steps, which were otherwise identical to those of the first minimization routine.
Let V1 and V2 be the resulting cages after minimization.
After minimization we checked the distances between Mg1 2+ and Mg2 2+ ions, which were both around 4 Å.
After minimization of the excitation rate, we again observe an increase in 〈Rex〉 which is quite sluggish.
In contrast, multi-template modelling would produce a model with an average structure of the templates and after minimization would be expected to be a better representation of the target structure.
This influence is quantified by the scoring and rmsd values before and after minimization, and we compared these results to those produced by a minimization under the MAB force field as implemented in the program Moloc [4].
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We evaluated the performance of these models on initial structure, after energy minimization and after simulations at 100 ps and 1 ns.
We evaluated the performance of these models on the initial structure, after energy minimization and after simulations at 100 ps and 1 ns.
After the minimization protocol was executed, the in situ minimized ligands were stripped of their nonpolar hydrogens to simplify the overall view.
Although the initial R-factor was high after the AMORE step [23], it dropped to 0.45 after 200 minimization steps using CNS refinement [24] at 3 Å resolution.
Notably, the ClusPro model changed insignificantly after energy minimization, while the manually edited PatchDock' model gained 6 new salt bridges after the energy minimization procedure (Table 1).
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