Sentence examples for binding energy using the from inspiring English sources

Thus, the change in the method of partial charge calculation even decreased the predicted total binding energy using the current AutoDock 4 scoring function.

The results indicate that calculating binding energy using the structural ensemble was most effective, clearly increasing the prediction accuracy, while the second and third ideas tended to give better binding energy predictions.

The SOL program allows calculating the protein-ligand binding energy using the genetic algorithm for the global protein-ligand energy minimum search, taking into account all interactions in the frame of the MMFF94 force field [ 28].

Considering the problem more quantitatively, we employed the software to calculate the binding energies using the molecular mechanics (MM+) method and then using the semi-empirical mechanic (PM3) method.

Moreover, estimates of binding energy using Glide [ 32], MM/PBSA calculations (see the Experimental section) or FEP (free energy perturbation) calculations (see Supplementary Online Data) indicated no increase in erlotinib binding affinity to the L834R mutant (Table 2).

In the cases when there were no gaps in the alignment, the extracted S. typhimurium sequence could be assigned an estimated binding energy using either a weight matrix or a QPMEME energy matrix.

Absolute binding energy using Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) reflected high affinity and vigorous interactions of the inhibitor with enzyme active residues.

In the current study it was analyzed whether PM6 semi-empirical charge calculation on both the ligands and their host proteins increases docking accuracy in terms of complex geometry and binding energy using AutoDock 4 software.

A survey spectrum was recorded between 0 and 1000 eV binding energy using pass energy of 71.95 eV and step size of 0.25 eV.

To do this, we calculated the binding energies using only the n lowest energy conformations (n = 1,..,11) for each peptide.

Hence, evaluation of the binding free energy using the X-Score method according to the complex coordinate [22] was undertaken, and the value of the binding free energy of the complex shown on the webpage.