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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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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | 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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