Free energy calculations thymidylate synthase

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

Studies using free energy calculations for the design and analysis of potential drug candidates are reviewed in section five. The chapters in this section cover drug discovery programs targeting fructose 1,6-bisphosphatase (diabetes), COX-2 (inflammation), SRC SH2 domain (osteoporosis and cancer), HIV reverse transcriptase (AIDS), HIV-1 protease (AIDS), thymidylate synthase (cancer), dihydrofolate reductase (cancer) and adenosine deaminase (immunosuppression, myocardial ischemia). 

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). 

G. Restelli, B. Thomas, P. A. Kollman, D. V. Santi, Insight into the specificity of thymidylate synthase from molecular dynamics and free energy perturbation calculations, J. Am. Chem. Soc. 117 7213 (1995). 

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. 

G.Rastelli,B.Thomas,P. A.Kollman,andD.V.Santi,/. Am. Chem.Soc., 117,7213 (1995). Insight into the Specificity of Thymidylate Synthase from Molecular Dynamics and Free Energy Perturbation Calculations. 

M. R. Reddy and E. Villafranca, unpublished work, 1999.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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