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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Published Online: 2021-01-04

Published Print: 2021-01

Authors

Amezcua, Martin http://orcid.org/0000-0002-4926-6542
El Khoury, Léa http://orcid.org/0000-0003-3157-9425
Mobley, David L. http://orcid.org/0000-0002-1083-5533
Funding

Funding for this research was provided by:

National Institute of General Medical Sciences (R01GM124270)
License Information

Text and Data Mining valid from 2021-01-01

Version of Record valid from 2021-01-01
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Article History

Received: 5 August 2020

Accepted: 24 November 2020

First Online: 4 January 2021

Compliance with ethical standards

:

: The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.

: DLM is a Member of the Scientific Advisory Board of OpenEye Scientific Software, and DLM is an Open Science Fellow with Silicon Therapeutics.

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