| CSDB | Carbohydrate Structure Database |
| DFT | density functional theory |
| GB | general born |
| HCT | Hawkins, Cramer and Truhlar |
| MD | molecular dynamics |
| NMR | nuclear magnetic resonance |
| NOE | nuclear Overhauser effect |
| NPT | isothermal-isobaric (substance (N), pressure, and temperature are conserved) |
| QM | quantum mechanics |
| PBE | Perdew, Burke, and Ernzerhof |
| RESP | restrained electrostatic potential |
| RMSD | root mean square deviation |
| SMD | solvation model based on density |
| TIP3P | transferable intermolecular potential 3 point |
| TZVP | triple-zeta valence polarized |
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