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Calculating partition coefficients of small molecules in octanol/water and cyclohexane/water

Partition coefficients describe how a solute is distributed between two immiscible solvents. They are used in drug design as a measure of a solute’s hydrophobicity and a proxy for its membrane permeability. We calculate partition coefficients from transfer free energies using molecular dynamics simu...

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Vydáno v:J Chem Theory Comput
Hlavní autoři: Bannan, Caitlin C., Calabró, Gaetano, Kyu, Daisy Y., Mobley, David L.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2016
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5053177/
https://ncbi.nlm.nih.gov/pubmed/27434695
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00449
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