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Article Dans Une Revue Molecular Physics Année : 2018

Calculations of potential of mean force: application to ion-pairs and host–guest systems

Résumé

We report the calculation of the potential of mean force (PMF) of different types of associations by various techniques: two no biased methods (thermodynamic integration and finite difference thermodynamic integration), a constraint biased technique (adaptive biasing force) and an umbrella biased method (umbrella sampling). We apply these methodologies to the association between two methane molecules in water, to the formation of an ion pair in water and to the formation of an insertion complex between a macrocycle and a cation. The different PMFs are compared to each other on the basis of the depth of the free energy minimum and on the location of different specific points.
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Dates et versions

hal-01849616 , version 1 (26-07-2018)

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Ludovic Garnier, Julien Devémy, Christine Bonal, Patrice Malfreyt. Calculations of potential of mean force: application to ion-pairs and host–guest systems. Molecular Physics, 2018, 116 (15-16), pp.1998 - 2008. ⟨10.1080/00268976.2018.1442593⟩. ⟨hal-01849616⟩
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