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. 2016 Jun 27;113(28):7792–7797. doi: 10.1073/pnas.1604591113

Table 1.

QM/MM calculated tautomerization energy of Tg when bound by NEIL1

Tautomer NEIL1 242R NEIL1 242K
Tg (lactam) 0.0* 0.0
Tg4-OH −6.2 −7.8
Tg2-OH −9.6 −10.8

Unit: kcal/mol.

*

The corresponding minimized energy of lactam Tg–NEIL1 was set as the reference for calculating tautomerization energy of Tg4-OH and Tg2-OH in each system (R242 or K242). ΔEtau = E(X) − E(Tg), X = Tg4-OH or Tg2-OH.