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By virtue of this technique, energy levels, wave functions under zero or constant electric field can be calculated in complex structures [5 7].
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The other was calculated in complex with the protein partner namely, the ligand mwRMSD was calculated by superimposing the protein structure of the complex crystal structure over the protein structure of the EUDOC-generated protein-bound ligand complex.
Pay can be calculated in many ways.
The prevalence rates were calculated in such a complex way, because simply dividing the number of cases by the sample size would not count the cases that have the diagnosis when the screening was negative.
Solvent exposures were calculated in the context of binary complexes, which is valid for p53 complexes.
The energy of the protein-ligand complex is calculated in the frame of the MMFF94 force field in vacuum.
Since the magnitude of the objective function differs entry by entry, the ratio of the optimized objective function of the model to that of the native complex, called the "relative docking-score", was considered, where the objective functions of the native complexes were calculated in the same way as that in the sampling method.
With the exception of the precision, all quality metrics were calculated in compliance with the corresponding reference complex sets filtered to the subset of known complexes that involve at least one annotated TF.
The positive likelihood ratio (PLR) and negative likelihood ratio (NLR) were calculated in selected symptoms or symptom complexes.
Gibbs free energies (ΔG) of individual molecules and intermolecular complexes were calculated in gromacs.
Moreover, the complex parameters were calculated in order to obtain a better view of the network.
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