Living on the edge: Simulations of bacterial outer-membrane proteins

Biochimica Et Biophysica Acta
Anna PavlovaJames Gumbart

Abstract

Gram-negative bacteria are distinguished in part by a second, outer membrane surrounding them. This membrane is distinct from others, possessing an outer leaflet composed not of typical phospholipids but rather large, highly charged molecules known as lipopolysaccharides. Therefore, modeling the structure and dynamics of proteins embedded in the outer membrane requires careful consideration of their native environment. In this review, we examine how simulations of such outer-membrane proteins have evolved over the last two decades, culminating most recently in detailed, highly accurate atomistic models of the outer membrane. We also draw attention to how the simulations have coupled with experiments to produce novel insights unattainable through a single approach. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.

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Citations

Apr 21, 2016·Biochimica Et Biophysica Acta·James C Gumbart, Sergei Noskov
Feb 21, 2016·Biochimica Et Biophysica Acta·James C Gumbart, Christophe Chipot
Oct 30, 2016·Journal of the American Chemical Society·Sangbae LeeNagarajan Vaidehi
Jan 13, 2017·Journal of Chemical Theory and Computation·Huilin MaShikha Nangia
Feb 6, 2017·Current Opinion in Structural Biology·Dhilon S PatelWonpil Im
Mar 15, 2018·Scientific Reports·Julia Koehler LemanMartin B Ulmschneider
Apr 6, 2019·Nature Reviews. Chemistry·Rommie E Amaro, Adrian J Mulholland
Feb 14, 2020·Nature Communications·C Coral Domínguez-MedinaAdam F Cunningham
Aug 9, 2018·Proceedings of the National Academy of Sciences of the United States of America·Karl LundquistJames C Gumbart
Jul 28, 2019·Biochimica Et Biophysica Acta. Biomembranes·Karl P Lundquist, James C Gumbart
Nov 4, 2020·Nature Microbiology·Kelsi M SandozRobert A Heinzen
Mar 17, 2021·Chemical Reviews·Jigneshkumar Dahyabhai PrajapatiMathias Winterhalter
Mar 16, 2021·ACS Omega·Alejandra Matamoros-RecioSonsoles Martín-Santamaría
Feb 14, 2019·Chemical Reviews·Valentina CorradiD Peter Tieleman

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