Figure 8. MFCC computational process in GridMol. a. Fragmentation and preparation of input files, b. job submission to the grid, c. job management, and d. results analysis.
As seen from the calculated results (Figure 9), when the distance between the protein centroid and the water centroid is >8.5 Å, the interaction energy becomes negative, indicating an attractive protein–ligand interaction (where the ligand stabilizes the protein structure) and the most stable structure at a distance of 9 Å based on the lowest interaction energy. The relative errors between fragment-based and full-system calculations were <3% for all the calculations, suggesting the validity of MFCC implementation in GridMol.