Case studies

Real examples of how researchers and industry can leverage BigDFT to gain valuable insights from DFT calculations.


Enzymes are proteins that promote chemical reactions, i.e. they act as biological catalysts and act upon substrates, which are the molecules that undergo the desired chemical reaction in the presence of the enzyme. An important property is the selectivity, i.e. the ability to act only on a specific substrate. With BigDFT it is now possible to routinely perform full Quantum Mechanical calculations of enzyme-substrate assemblies in order to characterize the different interactions of the system’s moieties.

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BigDFT can also be employed for calculations that go beyond Ground State. For instance, to study supramolecular structures used as organic light-emitting diode (OLED). On a host transport matrix doped with optically active guests, the charge transport parameters can be calculated on the basis of a Constrained Density Functional Theory method implemented in the linear-scaling approach of BigDFT.

J. Chem. Theory Comput. 11, 2077–2086 (2015)

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