A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge

In this study, we report binding free energy calculations of various drugs-of-abuse to Cucurbit-[8]-uril as part of the SAMPL8 blind challenge. Force-field parameters were obtained from force-matching with different quantum mechanical levels of theory. The Replica Exchange Umbrella Sampling (REUS) a...

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Bibliografiset tiedot
Julkaisussa:J Comput Aided Mol Des
Päätekijät: Ghorbani, Mahdi, Hudson, Phillip S., Jones, Michael R., Aviat, Félix, Meana-Pañeda, Rubén, Klauda, Jeffery B., Brooks, Bernard R.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: Springer International Publishing 2021
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Article
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC8131287/
https://ncbi.nlm.nih.gov/pubmed/33939083
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-021-00385-7
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