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Anita de Ruiter, Stefan Boresch and Chris Oostenbrink Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies Journal of Computational Chemistry 34

Article first published online: 19 JAN 2013 | DOI: 10.1002/jcc.23229

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The influence of the number and definition of intermediate states on the precision, accuracy, and efficiency of relative binding free energy calculations using the Bennett acceptance ratio and thermodynamic integration with various integration schemes is studied.

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