Coarse-Grained Ions for Nucleic Acid Modeling
DM Hinckley and JJ de Pablo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 5436-5446 (2015).
We present a general coarse-grained model of sodium, magnesium, spermidine, and chlorine in implicit solvent. The effective potentials between ions are systematically parametrized using a relative entropy coarse-graining approach Carmichael, S. P. and M. S. Shell, J. Phys. Chem. B, 116, 8383-93 (2012) that maximizes the information retained in a coarse-grained model. We describe the local distribution of ions in the vicinity of a recently published coarse-grained DNA model and demonstrate a dependence of persistence length on ionic strength that differs from that predicted by Odijk-Skolnick-Fixman theory. Consistent with experimental observations, we show that spermidine induces DNA condensation whereas magnesium and sodium do not. This model can be used alongside any coarse-grained DNA model that has explicit charges and an accurate reproduction of the excluded volume of dsDNA.
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