MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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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

Data

Current Processing StateCompleted
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeamino acid
Residue Name (RNME)K2P
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms27
Net Charge-2
Forcefieldmultiple
Molecule ID17247
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version45A3 (IFP45A3.dat)
Upload Date2014-02-03 13:07:15
Literature ReferenceDrazen Petrov, Christian Margreitter, Melanie Grandits, Chris Oostenbrink, Bojan Zagrovic; A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications; PLOS Computational Biology, 2013, 9 (7), e1003154

Topology History

Other conformers for this molecule (1-100 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
1679 None - 31 0 Manual* N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
17437 None - 25 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17354 None - 23 0 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17539 None - 19 -2 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17303 None - 25 0 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17335 None - 30 1 Manual N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
17488 None - 21 0 Manual N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
169 None - 13 0 Manual* N/A Compare with
17286 None - 17 0 Manual N/A Compare with
572 None - 17 0 Manual* N/A Compare with
17318 None - 24 0 Manual N/A Compare with
5639 None - 127 0 Manual N/A Compare with
17471 None - 24 0 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
17503 None - 32 0 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
17420 None - 21 0 Manual N/A Compare with
4213 None - 61 0 Manual N/A Compare with
17452 None - 23 0 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
17369 None - 18 -1 Manual N/A Compare with
17401 None - 16 -1 Manual N/A Compare with
17522 None - 21 -1 Manual N/A Compare with
18620 None - 49 -3 Manual N/A Compare with
17435 None - 21 -1 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17352 None - 15 0 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17384 None - 23 0 Manual N/A Compare with
17537 None - 19 -2 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
17301 None - 25 0 Manual N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
17333 None - 30 1 Manual N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
17486 None - 21 0 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17403 None - 16 -1 Manual N/A Compare with
3412 None - 18 0 Manual* N/A Compare with
17284 None - 23 0 Manual N/A Compare with
570 None - 11 0 Manual* N/A Compare with
17316 None - 32 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17469 None - 24 0 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
17232 None - 27 0 Manual N/A Compare with
17265 None - 19 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
17418 None - 21 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17450 None - 23 0 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
17367 None - 29 0 Manual N/A Compare with
17399 None - 21 0 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
17196 None - 28 0 Manual N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
17350 None - 15 0 Manual N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
17382 None - 23 0 Manual N/A Compare with
17535 None - 24 0 Manual N/A Compare with
206 None - 25 1 Manual* N/A Compare with
17299 None - 18 0 Manual N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
17331 None - 17 -2 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
17484 None - 15 0 Manual N/A Compare with
17516 None - 26 0 Manual N/A Compare with
17248 None - 27 -2 Manual N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
17280 None - 24 1 Manual N/A Compare with
3410 None - 15 0 Manual* N/A Compare with
17433 None - 21 -1 Manual N/A Compare with
17314 None - 32 0 Manual N/A Compare with
5100 None - 58 -6 Manual* N/A Compare with
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ATB Pipeline Setting

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.

Experimental Solvation Free Energies (0-0 of 0)