Zhou Shiqi. New Theoretical Approach for Calculation of Potential of Mean Force[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 679-688. doi: 10.1088/1674-0068/18/5/679-688
Citation: Zhou Shiqi. New Theoretical Approach for Calculation of Potential of Mean Force[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 679-688. doi: 10.1088/1674-0068/18/5/679-688

New Theoretical Approach for Calculation of Potential of Mean Force

doi: 10.1088/1674-0068/18/5/679-688
Funds:  Project supported by the National Natural Science Foundation of China (20206033).
  • Received Date: 2004-09-30
  • A universal theoretical framework is proposed for calculating potential of mean force (PMF) between two solute particles immersed in a solvent bath, the present method overcomes all of drawbacks of previous methods. The only input required to implement the recipe is solvent density distribution profile around a single solute particle. The universal framework is applied to calculate the PMF between two large spherical particles immersed in small hard sphere solvent bath. Comparison between the present predictions and existing simulation data shows reliability of the present recipe. Effects of solvent-solute interaction detail, solvent bulk density, and solute size on the excess PMF are investigated. The resultant conclusion is that depletion of solvent component by the solute particle induces attractive excess PMF, while gathering of solvent component by the solute particle induces repulsive excess PMF, high solvent bulk density and large solute size can strengthen the tendency of attraction or repulsion. Relevance of transition from depletion attraction to gathering repulsion with the biomolecular interaction, i.e. hydrophobic attraction and hydration repulsion, is discussed.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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New Theoretical Approach for Calculation of Potential of Mean Force

doi: 10.1088/1674-0068/18/5/679-688
Funds:  Project supported by the National Natural Science Foundation of China (20206033).

Abstract: A universal theoretical framework is proposed for calculating potential of mean force (PMF) between two solute particles immersed in a solvent bath, the present method overcomes all of drawbacks of previous methods. The only input required to implement the recipe is solvent density distribution profile around a single solute particle. The universal framework is applied to calculate the PMF between two large spherical particles immersed in small hard sphere solvent bath. Comparison between the present predictions and existing simulation data shows reliability of the present recipe. Effects of solvent-solute interaction detail, solvent bulk density, and solute size on the excess PMF are investigated. The resultant conclusion is that depletion of solvent component by the solute particle induces attractive excess PMF, while gathering of solvent component by the solute particle induces repulsive excess PMF, high solvent bulk density and large solute size can strengthen the tendency of attraction or repulsion. Relevance of transition from depletion attraction to gathering repulsion with the biomolecular interaction, i.e. hydrophobic attraction and hydration repulsion, is discussed.

Zhou Shiqi. New Theoretical Approach for Calculation of Potential of Mean Force[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 679-688. doi: 10.1088/1674-0068/18/5/679-688
Citation: Zhou Shiqi. New Theoretical Approach for Calculation of Potential of Mean Force[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 679-688. doi: 10.1088/1674-0068/18/5/679-688

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