Computational design of metalloproteins

Avanish S. Parmar, Douglas Pike, Vikas Nanda

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


A number of design strategies exist for the development of novel metalloproteins. These strategies often exploit the inherent symmetry of metal coordination and local topology. Computational design of metal binding sites in fl exible regions of proteins is challenging as the number of conformational degrees of freedom is signifi cantly increased. Additionally, without pre-organization of the primary shell ligands by the protein fold, metal binding sites can rearrange according to the coordination constraints of the metal center. Examples of metal incorporation into existing folds, full fold design exploiting symmetry, and fold design in asymmetric scaffolds are presented.

Original languageEnglish (US)
Pages (from-to)233-249
Number of pages17
JournalMethods in Molecular Biology
StatePublished - 2014

All Science Journal Classification (ASJC) codes

  • Molecular Biology
  • Genetics


  • Active site
  • Coordination geometry
  • Flexibility
  • Simulation
  • Symmetry


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