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The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology

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Abstract

The adaptation of methods from quantum chemistry and condensed matter theory for studying biological molecules has proved fruitful in developing our understanding of the electronic and conformational structure and thereby the functionality of amino-acids and proteins. Professor Suhai has been at the forefront of these developments and has made contributions in many areas of this vast field of research. In this article, we focus on three such areas, namely, (1) amino acids, (2) bacteriorhodopsin and (3) anti-cancer drugs involving especially Ru and Rh. We show how advances in density functional theory (DFT) have been used to calculate the electronic structure and density in amino-acids so that they can be compared with X-ray diffraction studies. We also demonstrate how ideas from the theory of phase transitions in condensed matter may be applied for studying phase transitions in bacteriorhodopsin, DNA and proteins. Finally, we highlight some of the recent work done in bringing DFT together with quantum chemistry modelling in studying metallopharmaceutical complexes and conformations of peptides.

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Acknowledgments

One of us (NHM) acknowledges partial financial support from the University of Antwerp through BOF-NOI.

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Authors and Affiliations

  1. Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020, Antwerpen, Belgium

    N. H. March

  2. University of Oxford, Oxford, UK

    N. H. March

  3. Department of Physics and Astronomy, Cardiff University, Cardiff, UK

    Clarence C. Matthai

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  1. N. H. March
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  2. Clarence C. Matthai
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Correspondence to Clarence C. Matthai.

Additional information

Dedicated to Professor Sandor Suhai on the occasion of his 65th birthday and published as part of the Suhai Festschrift Issue.

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March, N.H., Matthai, C.C. The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology. Theor Chem Acc 125, 193–201 (2010). https://doi.org/10.1007/s00214-009-0558-4

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  • DOI: https://doi.org/10.1007/s00214-009-0558-4

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