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Inclusion of atomic polarization in calculations of partitioning between water and lipid bilayers

19 Mar 2013
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Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayersJoakim Jämbeck and Alexander Lyubartsev from Stockholm University describe an effective and novel way to account for atomic polarization in simulations of the partitioning of small molecules between water and lipid bilayers.

Their approach is a useful tool for rational drug design and for understanding anesthetic and toxic action.

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Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayers
Joakim P. M. Jämbeck and Alexander P. Lyubartsev
DOI: 10.1039/C3CP44472D

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