Rationalizing the generation of broad spectrum antibiotics with the addition of a positive charge-Reference-Cited by-同舟云学术

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

Published:2021 Issue:45 Volume:12 Page:15028-15044
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Haloi Nandan¹^ORCID,Vasan Archit Kumar¹,Geddes Emily J.²³,Prasanna Arjun³⁴,Wen Po-Chao¹^ORCID,Metcalf William W.³⁴,Hergenrother Paul J.²³^ORCID,Tajkhorshid Emad¹^ORCID

Affiliation:

1. Theoretical and Computational Biophysics Group, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA

2. Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA

3. Carl R. Woese Institute for Genomic Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA

4. Department of Microbiology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA

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.

Funder

National Institutes of Health

National Science Foundation

National Center for Supercomputing Applications

University of Illinois at Urbana-Champaign

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC04445A

Reference96 articles.