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Applications of large-scale density functional theory in biology
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Cole, Daniel J. and Hine, Nicholas (2016) Applications of large-scale density functional theory in biology. Journal of Physics : Condensed Matter, 28 (39). 393001. doi:10.1088/0953-8984/28/39/393001 ISSN 0953-8984.
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Official URL: http://dx.doi.org/10.1088/0953-8984/28/39/393001
Abstract
Density functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry fields. Yet the application of traditional DFT to problems in the biological sciences is hindered, to a large extent, by the unfavourable scaling of the computational effort with system size. Here, we review some of the major software and functionality advances that enable insightful electronic structure calculations to be performed on systems comprising many thousands of atoms. We describe some of the early applications of large-scale DFT to the computation of the electronic properties and structure of biomolecules, as well as to paradigmatic problems in enzymology, metalloproteins, photosynthesis and computer-aided drug design. With this review, we hope to demonstrate that first principles modelling of biological structure-function relationships are approaching a reality.
| Item Type: | Journal Article | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||
| Library of Congress Subject Headings (LCSH): | Density functionals, Enzymology, Metalloproteins, Photosynthesis, Drugs -- Design | ||||||||||
| Journal or Publication Title: | Journal of Physics : Condensed Matter | ||||||||||
| Publisher: | IOP Publishing | ||||||||||
| ISSN: | 0953-8984 | ||||||||||
| Official Date: | July 2016 | ||||||||||
| Dates: |
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| Volume: | 28 | ||||||||||
| Number: | 39 | ||||||||||
| Article Number: | 393001 | ||||||||||
| DOI: | 10.1088/0953-8984/28/39/393001 | ||||||||||
| Status: | Peer Reviewed | ||||||||||
| Publication Status: | Published | ||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||
| Date of first compliant deposit: | 16 August 2016 | ||||||||||
| Date of first compliant Open Access: | 5 August 2017 | ||||||||||
| Funder: | Marie Curie International Outgoing Fellowship (IOF), Seventh Framework Programme (European Commission) (FP7) | ||||||||||
| Adapted As: |
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