MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement

By P. Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, R. Wolf. Journal of Chemical Information and Modeling, 2013

305 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/d305e805632838990352619bf6e3179e4362a43d

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In Computational Theory and Mathematics

1. Samuel Genheden
2. Ulf Ryde

In Materials Chemistry

1. Samuel Genheden
2. Ulf Ryde

In Molecular Biology

1. Samuel Genheden
2. Ulf Ryde

Citations in the corpus

• The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities (2015, background): “5 Å of the ligand made the results worse [57].”