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Molecular studies have found a significant correlation between the electrostatic potential at the HLA-DP surface and disease susceptibility.
Investigation of p.K167N mutation through molecular dynamics simulation and electrostatic analysis suggests that the ox-LDL binding may be attributed to the coupling between the electrostatic potential distribution and the asymmetric flexibility of the basic spine residues.
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The studies showed the low compatibility between the electrostatic potentials of a pure silica mesoporous model and the vancomycin molecule, because both are essentially negative.
The total energy of the charged defective systems were corrected[ 26] to account for: alignment of the electrostatic potential between the bulk and the defective supercells; finite size effects in the calculation of charged impurities; band filling by defect levels resonant in the band edges.
In general, the addition of neutral salts to the ATPS changes the partitioning behavior of protein by changing the electrostatic potential difference between the phases or by increasing the hydrophobic interactions [38].
The main contribution of the electrostatic potential energy between charges on the DNA strand and the S4 helix comes from the closest pair of DNA and arginine charges.
This is consistent with the difference in the electrostatic potential surface between the two proteins.
The Bjerrum length parameter describes the length scale at which the thermal energy equals the electrostatic potential energy between two elementary charges and is given by where e is the elementary charge, ε is the dielectric constant of the medium, k is the Boltzmann constant, and T is the absolute temperature.
The calculation of electric magnitudes such as the electrostatic potential or the force between these elements is, in general, very difficult, and only a few specific geometries can be analytically calculated [13].
Furthermore, in this calculation, the vacuum distance is set as 15 Å so that the electrostatic interactions between two sides of a slab are negligible, and the electrostatic potential reaches its asymptotic value.
In addition, the electrostatic potential binding energy and similarity between the binding sites can be calculated based on the binding pose of the ligand.
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