FI-2013-3-0021: Implementation of new exchange correlation functionals and molecular dynamics calculations in Octopus

More than 50% of the light captured by green plants for use in photosynthesis is absorbed by the light harvesting complex (LHCII). LHCII is a trimeric protein assembly with three-fold symmetry.Each monomer unit contains, in addition to the protein, 14 chlorophyll (both type A and B) and 4 xanthophyll (lutein, neoxanthin and violoxanthin) chromophore molecules which are the key functional units of the LHC system and perform the actual light-harvesting. In all, LHCII contains approximately 16,900 atoms, 7000 of which belong to the chromophores. Although usually bound within cell membranes in vivo, LHCII is a robust structure and survives intact the processes of purification and crystallisation meaning that the crys tal structure is known accurately and also that it has become possible to perform experimental studies of the isolated LHCII in a fairly routine manner.
This project has been granted with more than 21 million core hours in PRACE Tier-0