Improving the performance of the MM/PBSA and MM/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method

In the research and development of new drugs, theoretical and computational studies play an increasingly important role in discriminating native and decoy structures by their binding free energies. Predicting the binding free energy using the molecular mechanics/Poisson-Boltzmann (Generalized Born)...

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