title: Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps.
abstract: Over-expression of multidrug efflux pumps of the Resistance Nodulation Division (RND) protein super family counts among the main causes for microbial resistance against pharmaceuticals. Understanding the molecular basis of this process is one of the major challenges of modern biomedical research, involving a broad range of experimental and computational techniques. Here we review the current state of RND transporter investigation employing molecular dynamics simulations providing conformational samples of transporter components to obtain insights into the functional mechanism underlying efflux pump-mediated antibiotics resistance in Escherichia coli and Pseudomonas aeruginosa.
authors.affiliation: Department of Physics, University of Cagliari, Cittadella Universitaria S.P. Monserrato-Sestu Km 0.700, 09042 Monserrato (CA), Cagliari, Italy ; CNR-IOM, Unità SLACS, S.P. Monserrato-Sestu Km 0.700, I-09042 Monserrato (CA), Italy.
authors.forename: Paolo
authors.initials: P
authors.lastname: Ruggerone
authors.affiliation: Department of Physics, University of Cagliari, Cittadella Universitaria S.P. Monserrato-Sestu Km 0.700, 09042 Monserrato (CA), Cagliari, Italy ; CNR-IOM, Unità SLACS, S.P. Monserrato-Sestu Km 0.700, I-09042 Monserrato (CA), Italy.
authors.forename: Attilio V
authors.initials: AV
authors.lastname: Vargiu
authors.affiliation: Departement fu r Chemie und Biochemie, Universita t Bern, Freiestrasse 3, CH-3012 Bern, Switzerland.
authors.forename: Francesca
authors.initials: F
authors.lastname: Collu
authors.affiliation: Computational Structural Biology, Department of Life Science Informatics B-IT, Life & Medical Sciences Institute, University of Bonn, Dahlmannstr. 2, 53113 Bonn, Germany.
authors.forename: Nadine
authors.initials: N
authors.lastname: Fischer
authors.affiliation: Computational Structural Biology, Department of Life Science Informatics B-IT, Life & Medical Sciences Institute, University of Bonn, Dahlmannstr. 2, 53113 Bonn, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Kandt
keywords: AcrA; AcrB; MexA; MexB; OprM; TolC; antibiotics resistance; membrane protein