Efflux pump-mediated antibiotics resistance: Insights from computational structural biology

  • Nadine Fischer
  • Martin Raunest
  • Thomas H. Schmidt
  • Dennis C. Koch
  • Christian KandtEmail author


The continuous rise of bacterial resistance against formerly effective pharmaceuticals is a major challenge for biomedical research. Since the first computational studies published seven years ago the simulation-based investigation of antibiotics resistance mediated by multidrug efflux pumps of the resistance nodulation division (RND) protein super family has grown into a vivid field of research. Here we review the employment of molecular dynamics computer simulations to investigate RND efflux pumps focusing on our group’s recent contributions to this field studying questions of energy conversion and substrate transport in the inner membrane antiporter AcrB in Escherichia coli as well as access regulation and gating mechanism in the outer membrane efflux ducts TolC and OprM in E. coli and Pseudomonas aeruginosa.

Key words

molecular dynamics simulation AcrB TolC OprM proton conduction multidrug transport access regulation membrane protein 


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Copyright information

© International Association of Scientists in the Interdisciplinary Areas and Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Nadine Fischer
    • 1
  • Martin Raunest
    • 1
  • Thomas H. Schmidt
    • 1
  • Dennis C. Koch
    • 1
  • Christian Kandt
    • 1
    Email author
  1. 1.Computational Structural Biology, Department of Life Science Informatics B-IT, Life & Medical Sciences InstituteUniversity of BonnBonnGermany

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