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Partition Coefficients for the SAMPL5 Challenge using Transfer Free Energies

SAMPL challenges[1–4] provide excellent opportunities to assess theoretical approaches on new data sets with a goal of gaining greater insight towards protein and ligand modeling. In the SAMPL5 experiment, cyclohexane-water partition coefficients were determined using a vertical solvation scheme in...

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Detalhes bibliográficos
Publicado no:J Comput Aided Mol Des
Main Authors: Jones, Michael R., Brooks, Bernard R., Wilson, Angela K.
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6561331/
https://ncbi.nlm.nih.gov/pubmed/27646287
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9964-6
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