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. Author manuscript; available in PMC: 2010 Apr 9.
Published in final edited form as: J Phys Chem B. 2009 Apr 9;113(14):4922–4929. doi: 10.1021/jp810651m

Table 1.

Quantum mechanical calculations of binding energies of ammonium ion with model systems of E. coli AmtB and the D160A mutant at the MP2/6-31+G(d) level (kcal/mol)

System ΔE1 (Model M1) ΔE2 (Model M2) ΔE3 (Model M3) ΔΔE1)
AmtB −77.5 −29.0 −39.5 −9.0
D160A −26.3 −21.4 −2.6 −2.3
1)

ΔΔE = ΔE1 − ΔE2 − ΔE3.