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. Author manuscript; available in PMC: 2017 Nov 1.
Published in final edited form as: Proteins. 2016 Aug 10;84(11):1616–1624. doi: 10.1002/prot.25104

Table 3.

Breakdown of the calculated free energy contributions to the TS binding in RB69 DNA polymerasea

Electrostatic VDW
solvent 9.08 −3.05
WT 4.43 −5.76
Y416A 5.58 −2.40
Y416F 7.29 −6.83
a

Energies in kcal/mol. The calculations involve the water flooding approach and no H bond constraint.