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 - Sun, Huiyong; Li, Youyong; Tian, Sheng; Xu, Lei; Hou, Tingjun (Physical chemistry chemical physics : PCCP, 2014)
Keywords: Correlation coefficients; Crystal structure; Databases, Protein; Ligands; Molecular Conformation; Molecular Dynamics Simulation; Proteins; Ranking; Reproducibility of Results; Sampling; Simulation