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Biological systems provide a particularly challenging set of problems for the application of ab initio quantum mechanical simulations. Despite this, these methods are providing insights into biological structures and processes at an atomistic level. This paper outlines current methods for first-principles modelling of biological systems. Example applications to the cytochrome P450 family of metabolic enzymes, photoreactive rhodopsin proteins and the calculation of NMR chemical shifts are described. Finally, trends in the development of new algorithms and the biological problems to which they will be applied are discussed.
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Matthew Segall (2002) studied this question.
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