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Table 3 Binding free energies and energy components predicted by MM/GBSA (kcal/mol)

From: Genetic detection of two novel LRP5 pathogenic variants in patients with familial exudative vitreoretinopathy

System name

wildtype-DKK1

p.Trp691Cys-DKK1

p.Pro1431Argfs*8-DKK1

ΔEvdw

-161.88 ± 4.45

-256.31 ± 5.50

-261.36 ± 5.55

ΔEelec

-3151.37 ± 21.50

-4545.09 ± 40.48

-4528.62 ± 36.38

ΔGGB

3245.26 ± 21.90

4700.90 ± 44.12

4708.74 ± 36.94

ΔGSA

-22.37 ± 0.69

-35.27 ± 0.64

-37.44 ± 0.88

ΔGbind

-90.37 ± 2.35

-135.78 ± 2.75

-118.69 ± 5.38

  1. ΔEvdW van der Waals energy
  2. ΔEelec electrostatic energy
  3. ΔGGB electrostatic contribution to solvation
  4. ΔGSA non-polar contribution to solvation
  5. ΔGbind binding free energy
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BMC Ophthalmology

ISSN: 1471-2415

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