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Table 3 Comparison of Delphi electrostatic potential calculation for TIR model and mutated model (PHE749TYR)

From: TLR2 polymorphisms, Arg753Gln and Arg677Trp, are not associated with increased burden of tuberculosis in Indian patients

  TIR model Mutated model of TIR(PHE749TYR)
Total grid energy 1754.014 kt 1789.582 kt
Corrected reaction field energy -2123.505 kt -2084.618 kt
Total reaction field energy -24231.67 kt -24239.65 kt
Coulombic energy -31277.80 kt -31339.50 kt
  1. All calculation was performed with 33 Grid Points per Axis and Grid Filled By Solute parameter as 80%.
  2. 1 kT = 0.592 kcal/mol