Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
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Basic Cell Size Dependence of Displacement for a Solvation Motor in a Lennard-Jones Solvent
Ken TOKUNAGARyo AKIYAMA
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2018 年 17 巻 1 号 p. 80-84

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Solvation change induced by a chemical reaction can move a macromolecule in a specific direction. The hydrodynamic effect on a solvation motor was studied by using molecular dynamics simulations with a simple model. We examined the dependence of motor displacement induced by the chemical reaction on the size of the basic cell. The size dependence given by the simulation sat on a straight line as a function of the system size, and the displacement in an infinite system was estimated from the plot.

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© 2018 Society of Computer Chemistry, Japan
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