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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...

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Detalles Bibliográficos
Publicado en:J Comput Aided Mol Des
Autores principales: Rustenburg, Ariën S., Dancer, Justin, Lin, Baiwei, Feng, Jianwen A., Ortwine, Daniel F., Mobley, David L., Chodera, John D.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2016
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Acceso en línea: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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