Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Efficient Osmotic Pressure Calculations Using Coarse-Grained Molecular Simulations

Efficient Osmotic Pressure Calculations Using Coarse-Grained Molecular Simulations
Andrea Grafmüller, Jörg Sauter
Osmotic pressure data is increasingly used to parametrize all-atom simulation Force Fields (FFs), leading to large computational cost for larger molecules. Here, we show that the osmotic pressure can be calculated precisely using transferable coarse-grained FFs obtained from short atomistic simulations using an inhomogeneously regularized coarse-graining procedure. This is demonstrated for carbohydrates, where compared to the equivalent atomistic system, an increase of the computational efficiency by a factor of ≈500 is achieved.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b01220

DOI: 10.1021/acs.jctc.7b01220

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