Thymidylate synthase binding free energy calculations

Freer, Calculation of solvation and binding free energy differences for folate-based inhibitors of the enzyme thymidylate synthase, J. Am. Chem. Soc. 114 10117 (1992). 

Thymidylate Synthase Free Energy Calculations for Estimating Inhibitor Binding Affinities... 

M. R. Reddy, R. J. Bacquet, D. Zichi, D. A. Matthews, K. M. Welsh, T. R. Jones, and S. Freer, /. Am. Chem. Soc., 114, 10117 (1992). Calculation of Solvation and Binding Free Energy Differences for Folate-Based Inhibitors of the Enzyme Thymidylate Synthase. 

M. R. Reddy and E. Villafranca, unpublished work, 1999. Calculation of Relative Binding Free Energies for Methotrexate to Three Mutants of Thymidylate Synthase. 

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