期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 28, 期 39, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/28/39/393001
关键词
biochemistry; enzymology; photosynthesis; metalloproteins; electronic structure; local orbitals; medicinal chemistry
资金
- Marie Curie International Outgoing Fellowship within the 7th European Community Framework Programme
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.
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