| Molecule Type | amino acid |
| Residue Name (RNME) | RE82 |
| Formula | C35H51N6O5 |
| IUPAC InChI Key | PRKFLXZIJRIWCN-QKUYTOGTSA-N |
| IUPAC InChI | InChI=1S/C35H53N6O5/c1-23(2)19-29(33(44)38-27(22-42)17-11-12-18-36)40-35(46)31(24(3)4)41-34(45)30(21-26-15-9-6-10-16-26)39-32(43)28(37)20-25-13-7-5-8-14-25/h5-10,13-16,22-24,27-31H,11-12,17-21,37H2,1-4,36H3,(H,38,44)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,31-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N)CC(C)C)CCCC[NH3+] |
| Number of atoms | 97 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 598193 |
| 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 | 4:47:09 (hh:mm:ss) |
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