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Because it is known that the protein binds MPT, we have chosen the reference enthalpy as 5, which avoids the artificial charge stabilization of the gas-phase reaction. We are currently studying larger MPT+ models and the effect of protein on the energy of MPT, binding. Based on preliminary solvent energy calculations of larger MPT+ models, we estimate that the enthalpy for 2, MPT, → 5 is ±5 kcal/mol see S1
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+ → 5 is ±5 kcal/mol (see S1).
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