About - Protein Test Set: For the validation of protein force fields based on structural criteria. - Collections - ACSC Molecular Simulation Data Repository

Name:: Protein Test Set: For the validation of protein force fields based on structural criteria.
Collection ID:: protein-force-field-validation-set
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Description:: 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 different parameter sets can be distinguished based on comparing a range of structural criteria. These include: The number of backbone hydrogen bonds, The number of native hydrogen bonds, Polar and non-polar solvent accessible surface area, Radius of gyration, The prevalence of secondary structure elements, J-coupling constants, Nuclear Overhauser effect (NOE) intensities, Positional root mean square deviations (RMSD), The distribution of backbone φ and ψ dihedral angles