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Table 5 Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) based free energy calculations

From: Evolutionary relevance of single nucleotide variants within the forebrain exclusive human accelerated enhancer regions

Complex name

vdW

Electrostatics energy

GB

ESURF

Total binding energy

Derived A-allele DNA- SOX2

-143.98

-9817.95

9840.11

-18.36

-140.20

Ancestral T-allele DNA-SOX2

-94.68

-9022.54

9030.37

-13.52

-100.38