Učitavanje...
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...
Spremljeno u:
| Izdano u: | J Chem Theory Comput |
|---|---|
| Glavni autori: | , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2016
|
| Teme: | |
| Online pristup: | 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 |
| Oznake: |
Dodaj oznaku
Bez oznaka, Budi prvi tko označuje ovaj zapis!
|