Exploring Novel Directions in Free Energy Calculations

Abstract

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTExploring Novel Directions in Free Energy CalculationsKira A. Armacost*Kira A. ArmacostComputational and Structural Chemistry, MRL, Merck & Co., Inc. West Point, Pennsylvania 19486, United States*Email: [email protected] (K.A.A.).More by Kira A. Armacosthttp://orcid.org/0000-0001-9322-7981, Sereina Riniker*Sereina RinikerLaboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland*Email: [email protected] (S.R.).More by Sereina Rinikerhttp://orcid.org/0000-0003-1893-4031, and Zoe Cournia*Zoe CourniaBiomedical Research Foundation Academy of Athens, Soranou Ephessiou 4, 11527 Athens, Greece*Email: [email protected] (Z.C.).More by Zoe Courniahttp://orcid.org/0000-0001-9287-364XCite this: J. Chem. Inf. Model. 2020, 60, 11, 5283–5286Publication Date (Web):November 23, 2020Publication History Published online23 November 2020Published inissue 23 November 2020https://pubs.acs.org/doi/10.1021/acs.jcim.0c01266https://doi.org/10.1021/acs.jcim.0c01266editorialACS PublicationsCopyright © 2020 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views2498Altmetric-Citations8LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (596 KB) Get e-AlertscloseSUBJECTS:Chemical calculations,Computer simulations,Drug discovery,Free energy,Ligands Get e-Alerts

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