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Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set

2014; Royal Society of Chemistry; Volume: 16; Issue: 31 Linguagem: Inglês

10.1039/c4cp01388c

1463-9084

Huiyong Sun, Youyong Li, Sheng Tian, Lei Xu, Tingjun Hou,

Protein Structure and Dynamics

Using different evaluation strategies, we systemically evaluated the performance of MM/GBSA and MM/PBSA methodologies based on more than 1800 protein–ligand crystal structures in the PDBbind database.