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50 values can be used to obtain ΔG in an approximate manner, as in:
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52
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0037763817
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binding values with low computational cost, predicting free energy values in good qualitative agreement with experiment; see:
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Approaches based on MD such as LIE see:
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0032560959
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MM-PBSA see: allow predictions that are reliable and in good agreement with experiment, but are much more computationally expensive. The results obtained using AutoDock Vina affinity scoring function are impressive due to the good agreement with experimental values obtained
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MM-PBSA (see: J. Srinivasan, T. E. Cheatham, P. Cieplak, P. A. Kollman, D. A. Case, J. Am. Chem. Soc. 1998, 120, 9401-9409) allow predictions that are reliable and in good agreement with experiment, but are much more computationally expensive. The results obtained using AutoDock Vina affinity scoring function are impressive due to the good agreement with experimental values obtained.
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Case, D.A.5
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