Computational protocol: Structure and domain dynamics of human lactoferrin in solution and the influence of Fe(III)-ion ligand binding

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Protocol publication

[…] Calculations are done under usage of protein structures from the Protein Data Bank (PDB) and the molecular modeling toolkit MMTK [–]. SANS form factor calculations and structure refinement by normal modes is done in self-made routines taking into account H/D-exchange as described elsewhere [] and the contrast of protein scattering with respect to the solvent. Normal modes as motifs for deformation of the unperturbed protein structure were calculated with MMTK using the built-in Amber99 force-field without solvent.PDB ID: 1lfh, 1b0l, 1dtz […]

Pipeline specifications

Software tools MMTK, AMBER
Application Protein structure analysis
Organisms Homo sapiens
Chemicals Iron