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Structure and Function: Insights into Bioinorganic Systems from Molecular Mechanics Calculations

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Structure and Function

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Abstract

The use of empirical force field methods for modeling important systems in bioinorganic chemistry, including the cobalt corrins (derivatives of vitamin B12) and the iron porphyrins, is described. Particular attention is given to the use of molecular dynamics and simulated annealing calculations in exploring the solution structures of corrin, and those of likely complexes between the ferriprotoporphyrin-IX and the arylmethanol antimalarials.

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Authors and Affiliations

  1. Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, P.O. Wits, Johannesburg, 2050, South Africa

    Helder M. Marques

  2. Department of Chemistry, University of Cape Town, Private Bag, Rondebosch, 7700, South Africa

    Timothy J. Egan

  3. Department of Chemistry and Polymer Science, University of Stellenbosch, Private Bag X1, Matieland, 7602, South Africa

    Katherine A. de Villiers

Authors
  1. Helder M. Marques
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  2. Timothy J. Egan
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  3. Katherine A. de Villiers
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Corresponding authors

Correspondence to Helder M. Marques or Timothy J. Egan .

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Editors and Affiliations

  1. Fak. Chemie, Universität Heidelberg, Im Neuenheimer Feld 270, Heidelberg, 69120, Germany

    Peter Comba

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Marques, H.M., Egan, T.J., de Villiers, K.A. (2010). Structure and Function: Insights into Bioinorganic Systems from Molecular Mechanics Calculations. In: Comba, P. (eds) Structure and Function. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2888-4_4

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