| Molecule Type | amino acid |
| Residue Name (RNME) | Y9B5 |
| Formula | C3H9NO4PS |
| IUPAC InChI Key | BPSYFADWQDVOIC-GSVOUGTGSA-N |
| IUPAC InChI | InChI=1S/C3H10NO4PS/c4-3(1-5)2-10-9(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/t3-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H](CSP(=O)(O)O)N |
| Number of atoms | 19 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 364755 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 8:18:16 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
