Computational Methods for Modeling Metalloproteins

  • Martin T. StiebritzEmail author
  • Yilin HuEmail author
Part of the Methods in Molecular Biology book series (MIMB, volume 1876)


Metalloproteins are challenging objects if we want to investigate their chemical reactivity with theoretical approaches such as density functional theory (DFT). The complexity of these biomolecules often requires us to find a compromise between accuracy and feasibility, one that is tailored to the questions we set out to answer. In this chapter, we discuss computational approaches to studying chemical reactions in metalloproteins and how to utilize the information hidden in homologous proteins.

Key words

Density functional theory (DFT) Broken symmetry Homology modeling CO2 reduction Nitrogenase Fe proteins Fe4S4 clusters 



The authors are supported by the National Science Foundation CAREER award CHE-1651398 (to Y.H.).


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Molecular Biology and BiochemistryUniversity of California, IrvineIrvineUSA

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