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Calculated interaction energy values (in kcal/mol) of hydrated protein on kaolinite surfaces optimized before and after MD simulations.
| Protein orientation | Optimization states | Aluminol surface | Siloxane surface |
|---|---|---|---|
| Prot-A | Before MD | −204.60 | −136.25 |
| After MD | −292.80 | −265.73 | |
| Prot-B | Before MD | −192.08 | −153.97 |
| After MD | −372.57 | −306.25 |
