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. Author manuscript; available in PMC: 2009 Apr 6.
Published in final edited form as: J Chem Theory Comput. 2008;4(12):2067–2084. doi: 10.1021/ct800330d

FIG. 1.

FIG. 1

Selected structures included in the SCC-DFTB parameterization protocol optimized at different levels; the first four are involved in the hydrolysis of small phosphate molecules, and the last two are models for ADP and ATP, respectively. Values without parentheses are from B3LYP/6-31+G** calculations; values with parentheses are from SCC-DFTBPR; values with brackets are from SCC-DFTBPA; values with curly brackets are from second-order SCC-DFTB parameterization. See Table 1 for the notation of different SCC-DFTB parameterizations. Distances are in Å, angles in degrees.