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.