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Dong et al., 2021 - Google Patents

Prediction of binding free energy of protein–ligand complexes with a hybrid molecular mechanics/generalized born surface area and machine learning method

Dong et al., 2021

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Document ID
12109477161225703022
Author
Dong L
Qu X
Zhao Y
Wang B
Publication year
Publication venue
ACS omega

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Accurate prediction of protein–ligand binding free energies is important in enzyme engineering and drug discovery. The molecular mechanics/generalized Born surface area (MM/GBSA) approach is widely used to estimate ligand-binding affinities, but its …
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