Journal
RESEARCH IN MICROBIOLOGY
Volume 169, Issue 7-8, Pages 384-392Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.resmic.2017.12.001
Keywords
Antibiotic resistance; RND efflux pumps; AcrAB-TolC; Molecular dynamics; Molecular docking; Free energy calculations
Categories
Funding
- Innovative Medicines Initiative Joint Undertaking [115525]
- European Union's Seventh Framework Programme (FP7/2007-2013)
- EFPIA companies
- Marie Sklodowska-Curie fellow within the Translocation Network [607694]
Ask authors/readers for more resources
The putative mechanism by which bacterial RND-type multidrug efflux pumps recognize and transport their substrates is a complex and fascinating enigma of structural biology. How a single protein can recognize a huge number of unrelated compounds and transport them through one or just a few mechanisms is an amazing feature not yet completely unveiled. The appearance of cooperativity further complicates the understanding of structure-dynamics-activity relationships in these complex machineries. Experimental techniques may have limited access to the molecular determinants and to the energetics of key processes regulating the activity of these pumps. Computer simulations are a complementary approach that can help unveil these features and inspire new experiments. Here we review recent computational studies that addressed the various molecular processes regulating the activity of RND efflux pumps. (C) 2018 The Authors. Published by Elsevier Masson SAS on behalf of Institut Pasteur.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available