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Table 4 Individual terms of MM-PBSA binding energy (kcal mol -1 ), entropy term excluded

From: Computational analyses of curcuminoid analogs against kinase domain of HER2

System ‹∆Evdw ‹∆Eele ‹∆Gpb ‹∆Gnp ‹∆Gsolv ‹∆GMMPBSA Nonpolar/hydrophobic Polar/electrostatic
SYR-HER2TK -67.85 (0.32) -16.38 (0.53) 45.48 (0.44) -43.74 (0.13) 1.73 (0.46) -82.50 (0.45) -111.59 (0.45) 29.10 (0.97)
AS-KTC006-HER2TK -42.81 (0.28) -57.70 (0.46) 76.27 (0.37) -34.02 (0.08) 42.25 (0.37) -58.26 (0.39) -76.83 (0.36) 18.57 (0.83)
AS-KTC021-HER2TK -51.24 (0.30) -18.15 (0.63) 37.15 (0.63) -34.75 (0.16) 2.41 ( 0.60) -66.98 (0.38) -85.99 (0.46) 19.00 (1.26)
  1. ‹∆Evdw› and ‹∆Eele› - van der Waals and electrostatic contributions to binding energy.
  2. ‹∆Gpb› and ‹∆Gnp› - electrostatic and nonpolar contributions to the solvation free energy.
  3. ‹∆GMMPBSA› - final calculated MM-PBSA binding energy.
  4. Nonpolar contribution = ∆Evdw + ∆Gnp; polar contribution = ∆Eele + ∆Gpb.