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Title: Sequence- and structure-based computational analyses of Gram-negative tripartite efflux pumps in the context of bacterial membranes

Gram-negative multidrug resistance currently presents a serious threat to public health with infections effectively rendered untreatable. Multiple molecular mechanisms exist that cause antibiotic resistance and in addition, the last three decades have seen slowing rates of new drug development. In this paper, we summarize the use of various computational techniques for investigating the mechanisms of multidrug resistance mediated by Gram-negative tripartite efflux pumps and membranes. Recent work in our lab combines data-driven sequence and structure analyses to study the interactions and dynamics of these bacterial components. Computational studies can complement experimental methodologies for gaining crucial insights into combatting multidrug resistance.
Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [2] ; ORCiD logo [2]
  1. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Theoretical Biology and Biophysics Group and Center for Nonlinear Studies
  2. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Theoretical Biology and Biophysics Group
Publication Date:
Report Number(s):
LA-UR-17-28722
Journal ID: ISSN 0923-2508
Grant/Contract Number:
AC52-06NA25396; 20140121DR
Type:
Published Article
Journal Name:
Research in Microbiology
Additional Journal Information:
Journal Name: Research in Microbiology; Journal ID: ISSN 0923-2508
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 97 MATHEMATICS AND COMPUTING; Gram-negative bacterial infections; Drug resistance; multiple; bacterial; Computational biology; Molecular dynamics simulation; Sequence analysis; protein
OSTI Identifier:
1437825
Alternate Identifier(s):
OSTI ID: 1432622