Table 6.
Bacterial | Binding energy MMGBSA (kcal/mol) | ||||||
---|---|---|---|---|---|---|---|
Proteins | dg bind | dg bind coulomb | dg bind covalent | dg bind H bond | dg bind lipo | dg bind solv gb | dg bind vdw |
AgrA | − 41.1089 | − 16.6193 | 2.415116 | − 0.23531 | − 13.2987 | 25.31413 | − 38.6849 |
LsrR | − 26.84773396 | − 12.8583 | 2.317894 | − 1.25244 | − 9.48339 | 23.67852013 | − 29.2500197 |
SecA-SecY | − 59.26700736 | − 28.6251 | 3.584246 | − 3.60657 | − 14.3359 | 31.431 | − 47.7147 |
PqsR (MvfR) | − 54.8943 | − 8.97489 | 3.327278 | − 0.49142 | − 19.8054 | 24.15725 | − 53.1071 |
Dg; delta g. SecA-SecY from B. subtilis, LsrR from E. coli, PqsR (MvfR) from P. aeruginosa, and AgrA from S. aureus.