Cosolvent interactions with biomolecules: Relating computer simulation data to experimental thermodynamic data

Article Abstract:

A major difficulty often encountered when the effects of cosolvents on the structure of biomolecules is studied by computer simulation is an inability to relate the simulation relate the simulation results to experimental thermodynamic data. The way in which quantitative thermodynamic data can be extracted from a computer simulation of a biomolecule in a cosolvent solution is described.

Chemical thermodynamics

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Molecular dynamics simulations of the properties of cosolvent solutions

Article Abstract:

The physical and dynamical properties of sodium chloride, guanidinium chloride, urea, and 2,2,2-trifluoroethanol solutions are investigated as a function of coslovent concentration using molecular dynamics simulations. The results highlight significant differences and similarities between the effects of guanidinium chloride and urea cosolvents.

Chemical reactions, Chemical properties, Sodium chloride

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Local chemical potential equalization model for cosolvent effects on biomolecular equilibria

Article Abstract:

A simple model for describing the effects of cosolvent on biomolecular equilibria in solution is presented. The model is developed using the Kirkwood-Buff theory of solutions and relates changes in the chemical potential of the cosolvent.

Solution (Chemistry), Solutions (Chemistry)

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