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dc.contributor.authorCole, Daniel J.
dc.contributor.authorHine, Nicholas D. M.
dc.date.accessioned2016-08-18T13:32:29Z
dc.date.available2016-08-18T13:32:29Z
dc.date.issued2016-08-05
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/257333
dc.descriptionThis is the author accepted manuscript. The final version is available from IOP at http://dx.doi.org/10.1088/0953-8984/28/39/393001.en
dc.description.abstractDensity functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry elds. 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 e ort 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 rst principles modelling of biological structure{function relationships are approaching a reality.en
dc.description.sponsorshipDJC is supported by a Marie Curie International Outgoing Fellowship within the 7th European Community Framework Programme.en
dc.language.isoenen
dc.publisherIOP Publishingen
dc.rightsAll Rights Reserveden
dc.rights.urihttps://www.rioxx.net/licenses/all-rights-reserved/en
dc.titleApplications of Large-Scale Density Functional Theory in Biologyen
dc.typeArticleen
prism.number393001
prism.publicationNameJournal of Physics: Condensed Matteren
prism.volume28
dc.identifier.doi10.17863/CAM.1266
pubs.declined2017-10-11T13:54:42.47+0100
dcterms.dateAccepted2016-07-06
rioxxterms.versionofrecord10.1088/0953-8984/28/39/393001en
rioxxterms.versionAMen
rioxxterms.freetoread.startdate2017-08-05


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