Molecular dynamics study of the ionic environment and electrical characteristics of nucleosomes
2015
Armeev, G. A. | Shaitan, K. V. | Shaitan, A. K.
Foundations of nucleosome structure and formation have been investigated in the present work using the molecular modeling approach. Formation of compact nucleosomes by histone proteins and parts of DNA macromolecules enables DNA packing in the cell nucleus and plays an important role in the regulation of transcription and gene expression. Nucleosome assembly and functioning depend on the ionic environment and electrical characteristics of the medium to a great extent. Maps of monovalent ion distribution in the DNA-histone system have been analyzed in the present work and the preferred location of the ions has been determined. A method for the calculation of distribution of certain physical parameter values in the computational cell incorporating the drifting macromolecule has been put forward. Distribution of the electrostatic potential around a nucleosome has been considered.
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