Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method

This study reports the results of binding free energy calculations for CB[8] host-guest systems in the SAMPL6 blind challenge (receipt ID 3z83m). Force-field parameters were developed specific for each of host and guest molecules to improve configurational sampling. We used quantum mechanical (QM) i...

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發表在:J Comput Aided Mol Des
Main Authors: Han, Kyungreem, Hudson, Phillip S., Jones, Michael R., Nishikawa, Naohiro, Tofoleanu, Florentina, Brooks, Bernard R.
格式: Artigo
語言:Inglês
出版: 2018
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Article
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC6347468/
https://ncbi.nlm.nih.gov/pubmed/30084077
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0144-8
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