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Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host–guest challenges

Crossref DOI link: https://doi.org/10.1007/s10822-018-0166-2

Published Online: 2018-10-15

Published Print: 2018-10

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Nishikawa, Naohiro https://orcid.org/0000-0002-3392-6040
Han, Kyungreem https://orcid.org/0000-0002-2290-4858
Wu, Xiongwu https://orcid.org/0000-0002-9883-7241
Tofoleanu, Florentina https://orcid.org/0000-0002-2236-0512
Brooks, Bernard R. https://orcid.org/0000-0002-3586-2730
License Information

Text and Data Mining valid from 2018-10-01
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Article History

Received: 1 June 2018

Accepted: 21 September 2018

First Online: 15 October 2018