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Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases—such as cyclohexane and water—measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transf...

Ausführliche Beschreibung

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Veröffentlicht in:J Comput Aided Mol Des
Hauptverfasser: Rustenburg, Ariën S., Dancer, Justin, Lin, Baiwei, Feng, Jianwen A., Ortwine, Daniel F., Mobley, David L., Chodera, John D.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2016
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5209288/
https://ncbi.nlm.nih.gov/pubmed/27718028
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9971-7
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