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Table 1 Energies of the complexes and subsystems at MP2 (full)/6-311G* computational level (au)

From: Examination of the Reduced Affinity of the Thymidylate Synthase G52S Mutation for FdUMP by Ab Initio and Semi-empirical Studies

Complex 1a

−925.96762

Complex 1b

−925.91718

Methylphosphate (negative ion)

−681.86106

Methylphosphate (binegative ion)

−681.11432

Methylguanidine

−244.07450

Methylguanidinium ion

−244.47037

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Molecular Medicine

ISSN: 1528-3658