Table 1.
Interaction energy measured as short-range Coulombic potential energy (ionic interaction), short-range Lennard-Jones potential energy (neutral molecules interaction) and total energy (kJ/mol) after molecular dynamic simulation, in a two conformation of β-(1,3)-d-glucans unconstrained or constrained using a force constant of 1000 kJ/mol/nm2, in a solvent box (water) when interacting with two protonated stages of ochratoxin A (OTA).
| pH | OTA State | Energy | (kJ/mol) | Average H-Bond G3-OTA | Average H-Bond OTA-Water |
|---|---|---|---|---|---|
| Constrained Receptor | |||||
| pH 2.5 | Protonated OTA and glucan chain Energy | Coulombic Energy | −47.5541 ± 3.0 | 2.218 | 3.861 |
| Lennard-Jones energy | −114.6890 ± 3.9 | ||||
| Total | −162.2431 | ||||
| pH 6.5 | Singly deprotonated OTA and glucan chain energy | Coulombic Energy | −104.4470 ± 4.6 | 3.010 | 5.624 |
| Lennard-Jones energy | −47.3817 ± 4.4 | ||||
| Total | −151.8287 | ||||
| Unconstrainted Receptor | |||||
| pH 2.5 | Protonated OTA and glucan chain Energy | Coulombic Energy | −58.1255 ± 2.4 | 0.911 | 4.316 |
| Lennard-Jones energy | −87.1747 ± 2.9 | ||||
| Total | −145.3002 | ||||
| pH 6.5 | Singly deprotonated OTA and glucan chain energy | Coulombic Energy | −101.9410 ± 9.2 | 2.891 | 6.604 |
| Lennard-Jones energy | −80.0512 ± 6.7 | ||||
| Total | −181.9922 | ||||