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Han et al., 2018 - Google Patents

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

Han et al., 2018

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Document ID
1329177932645644886
Author
Han K
Hudson P
Jones M
Nishikawa N
Tofoleanu F
Brooks B
Publication year
Publication venue
Journal of computer-aided molecular design

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Snippet

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 …
Continue reading at www.ncbi.nlm.nih.gov (HTML) (other versions)

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