Table 1. Energy (kcal/mol) data for guests in the pocket of E. coli fimbriae protein active site.
Mannose | Taurolidine | Methylol-taurultam | Taurultam | |
Binding energy | −107.7 | −120.7 | −96.9 | −58.6 |
Electrostatic energy | 5.6 | −103.9 | −53.8 | −42.6 |
van der Waals energy | 2.6 | −5.6 | −0.5 | −2.0 |