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) 1000 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 building block
Residue Name (RNME)F23
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID17304
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS11 Files

Topology Files Structure Files
GROMOS11 United-Atom MTB
United-Atom PDB (optimised geometry)

Topology Information

Force Field Version45A3 (IFP45A3.dat)
Upload Date2014-02-03 13:07:16
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  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17349 None - 15 0 Manual N/A Compare with
9377 None - 12 -2 Manual* N/A Compare with
17381 None - 23 0 Manual N/A Compare with
1548 None - 24 0 Manual* N/A Compare with
17233 None - 26 0 Manual N/A Compare with
17472 None - 24 0 Manual N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
17265 None - 19 0 Manual N/A Compare with
17504 None - 32 0 Manual N/A Compare with
5182 None - 110 -8 Manual* N/A Compare with
17357 None - 30 0 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17389 None - 18 0 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17241 None - 26 -1 Manual N/A Compare with
17480 None - 27 -1 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17273 None - 24 -1 Manual N/A Compare with
5814 None - 381 1 Manual* N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17158 None - 20 0 Manual N/A Compare with
17456 None - 28 0 Manual N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17488 None - 21 0 Manual N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
17373 None - 30 -1 Manual N/A Compare with
1524 None - 137 0 Manual* N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17464 None - 22 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
17257 None - 15 -1 Manual N/A Compare with
17496 None - 19 0 Manual N/A Compare with
4603 None - 113 0 Manual* N/A Compare with
17289 None - 28 0 Manual N/A Compare with
17528 None - 18 0 Manual N/A Compare with
3411 None - 18 0 Manual* N/A Compare with
17322 None - 18 0 Manual N/A Compare with
170 None - 14 0 Manual* N/A Compare with
21025 None - 209 -4 Manual* N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17413 None - 24 1 Manual N/A Compare with
573 None - 20 0 Manual* N/A Compare with
17206 None - 18 0 Manual N/A Compare with
17445 None - 28 0 Manual N/A Compare with
1736 None - 80 0 Manual* N/A Compare with
17297 None - 18 0 Manual N/A Compare with
17536 None - 24 0 Manual N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
17330 None - 17 -2 Manual N/A Compare with
178 None - 21 1 Manual* N/A Compare with
17182 None - 23 0 Manual N/A Compare with
17421 None - 21 0 Manual N/A Compare with
582 None - 12 0 Manual* N/A Compare with
17214 None - 29 0 Manual N/A Compare with
17512 None - 27 0 Manual N/A Compare with
2182 None - 41 -4 Manual* N/A Compare with
17306 None - 23 0 Manual N/A Compare with
17544 None - 29 0 Manual N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
17397 None - 21 0 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
17190 None - 44 0 Manual N/A Compare with
17429 None - 15 0 Manual N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17281 None - 23 0 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
2749 None - 14 0 Manual* N/A Compare with
17314 None - 32 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
565 None - 9 0 Manual* N/A Compare with
17198 None - 26 1 Manual N/A Compare with
17437 None - 25 0 Manual N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
1539 None - 137 0 Manual* N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17469 None - 24 0 Manual N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
17354 None - 23 0 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
1554 None - 155 0 Manual* N/A Compare with
17238 None - 16 -1 Manual N/A Compare with
17477 None - 27 -1 Manual N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
17270 None - 18 0 Manual N/A Compare with
17509 None - 27 0 Manual N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17362 None - 12 0 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17453 None - 28 0 Manual N/A Compare with
1563 None - 137 0 Manual* N/A Compare with
17246 None - 27 -2 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)