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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 | NA (hh:mm:ss) |
| Molecule Type | solvent |
| Residue Name (RNME) | H2O |
| Formula | None |
| IUPAC InChI Key | None |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NULL |
| Number of atoms | 3 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1596 |
| Tautomer Group ID | None |
| Visibility | Public |
| Molecule Tags |
| Force Field Version | 53A6 (IFP53A6.dat / 53A6.ifp) |
| Upload Date | 2010-07-19 10:01:45 |
| Literature Reference | Link |
| Author | Name | Description | Link |
|---|---|---|---|
| David Poger | DPPC bilayer | Hydrated 128-DPPC bilayer | Link |
| Megan O'Mara | Membrane-embedded P-glycoprote ... | central P-gp structure from 30 ... | Link |
| Megan L. O'Mara | ATP-bound P-gp inward facing, ... | P-gp with Mg2+ and ATP in a PO ... | Link |
| Megan L. O'Mara | Membrane-embedded P-gp with AT ... | P-gp with Mg2+ and ATP in a PO ... | Link |
| Megan L. O'Mara | ATP-bound P-gp asymmetric memb ... | P-gp with Mg2+ and ATP in a PO ... | Link |
| Megan L. O'Mara | ATP-bound P-gp asymmetric memb ... | P-gp with Mg2+ and ATP in a PO ... | Link |
Compare All Topologies (633)RMSD Matrix (633)
| Molid | Formula | Iupac | Atoms | Charge | Curation > | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 17467 | None | - | 31 | 0 | Manual | N/A | Compare with |
| 17374 | None | - | 30 | -1 | Manual | N/A | Compare with |
| 17403 | None | - | 16 | -1 | Manual | N/A | Compare with |
| 17405 | None | - | 28 | -1 | Manual | N/A | Compare with |
| 3923 | None | - | 4 | 0 | Manual | N/A | Compare with |
| 3924 | None | - | 176 | 0 | Manual | N/A | Compare with |
| 3947 | None | - | 127 | -1 | Manual | N/A | Compare with |
| 17410 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17411 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 4213 | None | - | 61 | 0 | Manual | N/A | Compare with |
| 17414 | None | - | 24 | 1 | Manual | N/A | Compare with |
| 17416 | None | - | 24 | 1 | Manual | N/A | Compare with |
| 17402 | None | - | 16 | -1 | Manual | N/A | Compare with |
| 17399 | None | - | 21 | 0 | Manual | N/A | Compare with |
| 17398 | None | - | 21 | 0 | Manual | N/A | Compare with |
| 17378 | None | - | 28 | -1 | Manual | N/A | Compare with |
| 17379 | None | - | 28 | -1 | Manual | N/A | Compare with |
| 17381 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17382 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17385 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17386 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17388 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17389 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17395 | None | - | 24 | -1 | Manual | N/A | Compare with |
| 17396 | None | - | 24 | -1 | Manual | N/A | Compare with |
| 17417 | None | - | 21 | 0 | Manual | N/A | Compare with |
| 17422 | None | - | 21 | 0 | Manual | N/A | Compare with |
| 17447 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 5639 | None | - | 127 | 0 | Manual | N/A | Compare with |
| 17454 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17455 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17457 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17458 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17461 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17462 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17464 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17465 | None | - | 31 | 0 | Manual | N/A | Compare with |
| 17445 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17444 | None | - | 28 | 1 | Manual | N/A | Compare with |
| 17441 | None | - | 28 | 1 | Manual | N/A | Compare with |
| 17423 | None | - | 21 | 0 | Manual | N/A | Compare with |
| 17425 | None | - | 34 | 1 | Manual | N/A | Compare with |
| 17426 | None | - | 34 | 1 | Manual | N/A | Compare with |
| 17429 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17430 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17432 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17433 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17437 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17438 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17440 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 6451 | None | - | 27 | 0 | Manual | N/A | Compare with |
| 17469 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17506 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 17509 | None | - | 27 | 0 | Manual | N/A | Compare with |
| 17510 | None | - | 27 | 0 | Manual | N/A | Compare with |
| 17512 | None | - | 27 | 0 | Manual | N/A | Compare with |
| 17513 | None | - | 26 | 0 | Manual | N/A | Compare with |
| 17517 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17518 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17520 | None | - | 28 | 0 | Manual | N/A | Compare with |
| 17521 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17524 | None | - | 21 | -1 | Manual | N/A | Compare with |
| 17505 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 17503 | None | - | 32 | 0 | Manual | N/A | Compare with |
| 17502 | None | - | 32 | 0 | Manual | N/A | Compare with |
| 17471 | None | - | 24 | 0 | Manual | N/A | Compare with |
| 17473 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17479 | None | - | 27 | -1 | Manual | N/A | Compare with |
| 17482 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17486 | None | - | 21 | 0 | Manual | N/A | Compare with |
| 17489 | None | - | 22 | 0 | Manual | N/A | Compare with |
| 17493 | None | - | 19 | 0 | Manual | N/A | Compare with |
| 17494 | None | - | 19 | 0 | Manual | N/A | Compare with |
| 17496 | None | - | 19 | 0 | Manual | N/A | Compare with |
| 17497 | None | - | 25 | 0 | Manual | N/A | Compare with |
| 17525 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17527 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17360 | None | - | 30 | 0 | Manual | N/A | Compare with |
| 2671 | None | - | 47 | -3 | Manual | N/A | Compare with |
| 2672 | None | - | 39 | 0 | Manual | N/A | Compare with |
| 2694 | None | - | 77 | -3 | Manual | N/A | Compare with |
| 17366 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 17367 | None | - | 29 | 0 | Manual | N/A | Compare with |
| 17369 | None | - | 18 | -1 | Manual | N/A | Compare with |
| 17370 | None | - | 18 | -1 | Manual | N/A | Compare with |
| 2919 | None | - | 52 | -1 | Manual | N/A | Compare with |
| 2920 | None | - | 27 | 1 | Manual | N/A | Compare with |
| 17357 | None | - | 30 | 0 | Manual | N/A | Compare with |
| 17356 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17354 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 17338 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17339 | None | - | 18 | 0 | Manual | N/A | Compare with |
| 17341 | None | - | 23 | -2 | Manual | N/A | Compare with |
| 17342 | None | - | 23 | -2 | Manual | N/A | Compare with |
| 17345 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17346 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17348 | None | - | 20 | -2 | Manual | N/A | Compare with |
| 17349 | None | - | 15 | 0 | Manual | N/A | Compare with |
| 17353 | None | - | 23 | 0 | Manual | N/A | Compare with |
| 2921 | None | - | 75 | -2 | Manual | N/A | Compare with |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
For queries regarding the ATB, please contact: 
