Authors : Natalia V. Zolotareva, Nariman M. Alykov and Ilya B. Kovalenko
Abstract: The calculations of the partial charges of the active center of plastocyanin and determination of its structural features in oxidized and reduced states were made by quantum-chemical methods. The calculations were made by DFT Method using B3LYP and the basis sets 6-31G* and cc-pvdz in the firefly program on the supercomputer complex “Lomonosov” of Moscow State University.
Natalia V. Zolotareva, Nariman M. Alykov and Ilya B. Kovalenko, 2015. Supercomputer Modeling of Active Centers Redox System of Plastocyanin. International Journal of Soft Computing, 10: 231-233.