Direct Computer Simulation of Ferredoxin and Ferredoxin:NADP+-reductase Complex Formation
Diakonova A. N., Kovalenko I. B., Abaturova A. M., Riznichenko G. Yu.
"Математика. Компьютер. Образование". Cб. трудов XV международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2008. Vol. 3, 200pp. Pp. 79-84. (accepted)
Complex formation in solution of two photosynthetic electron-transfer chain proteins ferredoxin and ferredoxin:NADP+-reductase is simulated using Brownian dynamics. Shape of the molecules and their electrostatic interactions are considered in the model. In 3D reaction volume proteins move due to random Brownian force and electrostatic force. In the model proteins collide and form an initial complex. Dependence of number of complexes upon time is obtained. Using this data it is possible to estimate second-order rate constant of the reaction
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