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protein-force-field-validation-set

Protein Test Set: For the validation of protein force fields based on structural criteria.

A curated test set of 52 high-resolution structures (39 derived from X-ray diffraction, 13 solved using Nuclear Magnetic Resonance (NMR)) used to examine the extent to which...

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  • Molecular Dynamics Group - 1

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  • Protein Test Set:... - 1

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  • 45A4 - 1
  • GROMOS - 1
  • No. atoms at least 10000 - 1
  • PDB-1A19 - 1
  • protein - 1
  • protein-barstar mutant C82A - 1
  • replicate-3 of 3 - 1 x
  • Simulation time at... - 1
  • solvent-H2O - 1
  • Temperature 290-300 - 1

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  • cnf - 1
  • imd - 1
  • log - 1
  • pdb - 1
  • top - 1
  • trc.gz - 1
  • tre.gz - 1

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1 dataset found

Tags: replicate-3 of 3

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  • Barstar, mutant C82A

    Barstar, mutant C82A protein with GROMOS 45A4 in GROMOS (replicate 3 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1A19, URL:...
    • imd
    • tre.gz
    • cnf
    • log
    • pdb
    • top
    • trc.gz
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