Applications of large-scale density functional theory in biology

Daniel J Cole, Nicholas D M Hine
2016 Journal of Physics: Condensed Matter  
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
more » ... any 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.
doi:10.1088/0953-8984/28/39/393001 pmid:27494095 fatcat:g4tr55fpejcz7fd7tqewcanetq