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Recent applications of density functional theory calculations to biomolecules


The purpose of this overview is to highlight the broad scope and utility of current applications of density functional theory (DFT) methods for the study of the properties and reactions of biomolecules. This is illustrated using examples selected from research carried out within our research group and in collaboration with others. The examples include the hyperfine coupling constants of amino acid radicals, the use of an amino acid as a chiral catalyst for the formation of carbon–carbon bonds in the aldol reaction, hydrogen-bond mediated catalysis of an aminolysis reaction, radiation-induced protein–DNA cross-links, and the mechanism by which an antitumor drug cleaves DNA. We demonstrate that DFT-based methods can be applied successfully to a broad range of problems that remain beyond the scope of conventional electron-correlation methods. Furthermore, we show that contemporary computational quantum chemistry complements experiment in the study of biological systems.

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Received: 19 December 2001 / Accepted: 8 April 2002 / Published online: 4 July 2002

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Ban, F., Rankin, K., Gauld, J. et al. Recent applications of density functional theory calculations to biomolecules. Theor Chem Acc 108, 1–11 (2002).

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  • Key words: Density functional theory – Biological molecules – Hyperfine coupling constants – Amino acid radicals – Aldol reaction