Grand?canonical Monte?Carlo simulation of DNA condensation in equilibrium with a salt mixture containing 2:2 salt

41st Vietnam National Conference on Theoretical Physics

Duc, Nguyen V.^2 ; Nguyen, Toan T.^1,2,3

VNU Key Laboratory for Multiscale Simulation of Complex Systems, Vietnam National University, 334 Nguyen Trai Street, Thanh Xuan, Hanoi, Viet Nam^1

Faculty of Physics, VNU University of Science, Vietnam National University, 334 Nguyen Trai Street, Thanh Xuan, Hanoi, Viet Nam^2

School of Physics, Georgia Institute of Technology, 837 State Street, Atlanta

GA

30332-0430, United States^3

关键词: Co ions;    Counterions;    Divalent counterions;    DNA condensation;    Grand canonical Monte Carlo simulation;    Ion modeling;    Salt mixtures;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/865/1/012010/pdf
DOI  :  10.1088/1742-6596/865/1/012010

来源: IOP

【 摘 要 】

The Grand-canonical Monte-Carlo simulation method is used to simulate DNA hexagonal condensate in the presence of a mixture of 1:1, 2:1, 2:2 salts using the primitive ion model. Previous results show that DNA can be condensed by divalent counterions in restricted environment, such as inside viruses. In this work, we study the effects of divalent co-ions on condensation of DNA by divalent counterions. It is shown that divalent co-ions lead to weaker DNA condensation free energy and DNA de-condensation at smaller counterions concentration.