Ligand binding free energy

Woo, H.J. Roux, B., Calculation of absolute protein ligand binding free energy from computer simulations, Proc. Natl Acad. Sci. USA 2005,102, 6825-6830... 

X. Xou, Y. Sun, and I. Kuntz, Inclusion of solvation in ligand binding free energy calculations using the generalized-Bom model, J. Am. Chem. Soc. 121 8033 (1999). 

J. Marelius, T. Hansson, and J. Aqvist, Calculation of ligand binding free energies from... 

Helms V, Wade RC. Computational alchemy to calculate absolute protein-ligand binding free energy. J Am Chem Soc 1998 120 2710-2713. 

Solvation in Ligand Binding Free Energy Calculations Using the Generalized-Born Model. 

Conformational Flexibility and Solvation on Receptor-Ligand Binding Free Energies. 

Effect of conformational flexibility and solvation on receptor-ligand binding free energies. Biochemistry 33, 13977-13988. 

Mobley, D.L., Graves, A.P., Chodera, J.D., McReynolds, A.C., Shoichet, B.K., Ml, K.A. Predicting absolute ligand binding free energies to a simple model site, J. Mol. Biol. 2007, in press. 

S. Vajda, S. P. Weng, R. Rosenfeld, and C. Delisi, Biochemistry, 33, 13977 (1994). Effect of Conformational Flexibility and Solvation on Receptor-Ligand Binding Free Energies. 

Jiao, D., Golubkov, P. A., Darden, T. A., 8c Ren, P. (2008). Calculation of protein-ligand binding free energy by using a polarizable potential. Proceedings of the National Academy of Sciences of the United States of America, 105, 6290. 

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