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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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | amino acid |
| Residue Name (RNME) | SEAA |
| Formula | C315H475N92O106S11 |
| IUPAC InChI Key | GSPANVVNRRNRNQ-IFPMODCSSA-N |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3]CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC(=O)O)N)CC(=O)N)CO)Cc4ccc(cc4)O)CCC(=O)O)CSSC[C@@H]4NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC(C)C)CC(=O)N)CC(C)C)C(=O)N[C@@H](CCCC[NH3])C=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CC(=O)O)CC(=O)O)CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(=O)N)CCCC[NH3])CCC(=O)O)Cc3ccccc3)CCC(=O)O)CC(C)C)CC(=O)O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CCCC[NH3])C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc2ccccc2)CCC(=O)N)CCCC[NH3])CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](O)C)C)CC(=O)O)CO)CCCC[NH3])C(C)C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=[NH2])N)C=O)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)CS)CO)CCCNC(=[NH2])N |
| Number of atoms | 999 |
| Net Charge | -2 |
| Forcefield | multiple |
| Molecule ID | 604243 |
| Visibility | Public |
| Molecule Tags |
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