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Royal Society of Chemistry, Chemical Science, 45(12), p. 15028-15044, 2021

DOI: 10.1039/d1sc04445a

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Rationalizing the generation of broad spectrum antibiotics with the addition of a positive charge

Journal article published in 2021 by Nandan Haloi ORCID, Archit Kumar Vasan, Emily J. Geddes, Arjun Prasanna, Po-Chao Wen ORCID, William W. Metcalf, Paul J. Hergenrother ORCID, Emad Tajkhorshid ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

A rapid pathway sampling method combining Monte Carlo and graph theory, developed to describe permeation pathways through outer membrane porins, can distinguish between structurally similar analogs with different permeabilities.