2008
DOI: 10.1590/s0103-50532008000200018
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Influence of the B-band O-antigen chain in the structure and electrostatics of the lipopolysaccharide membrane of Pseudomonas aeruginosa

Abstract: Lipopolissacarídeos são os principais constituintes da membrana externa de bactérias Gramnegativas. Esta classe de compostos desempenha um papel fundamental em processos químicos mediados por estas bactérias como o reconhecimento e ligação de metais, adesão a superfícies e reações de óxido-redução. Lipopolissacarídeos são também os mais comuns agentes causadores de doenças nosocomiais que levam a infecções crônicas e agudas em pacientes de queimaduras, deficiência imunológica e fibrose cística. Variação fenotí… Show more

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Cited by 19 publications
(29 citation statements)
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“…However, the arrangement of Ca 2+ counter‐ions in the membrane matrix due to the presence of the protein induces local changes of the electrostatic potential on the surface of the membrane as shown in Figure 10(A). In the absence of proteins, shown in Figure 10(B), the surface potential of the LPS membrane is predominantly electronegative with very few electropositive potential patches 22, 48. The presence of OprF induces an increase of charge polarization on the membrane surface as well as an increase of the positive potential in the area of protein insertion.…”
Section: Resultsmentioning
confidence: 98%
“…However, the arrangement of Ca 2+ counter‐ions in the membrane matrix due to the presence of the protein induces local changes of the electrostatic potential on the surface of the membrane as shown in Figure 10(A). In the absence of proteins, shown in Figure 10(B), the surface potential of the LPS membrane is predominantly electronegative with very few electropositive potential patches 22, 48. The presence of OprF induces an increase of charge polarization on the membrane surface as well as an increase of the positive potential in the area of protein insertion.…”
Section: Resultsmentioning
confidence: 98%
“…This is consistent with the notion that cationic particles interact with the O -polysaccharide domain of smooth LPS, because the O -polysaccharide presents anionic sites available for interaction with cationic nanoparticles that extend away from the bilayer surface. 50,51 …”
Section: Resultsmentioning
confidence: 99%
“…Additionally, the QM/MM capability in NWChem has resulted in the development and refinement of force-field parameters, which can, in turn, be used in classical molecular dynamics simulations. Over the last two decades, classical parameters obtained using NWChem have been employed to address the underlying mechanisms of a variety of novel complex biological systems and their interactions (e.g., lipopolysaccharide membranes, carbohydrate moieties, mineral surfaces, radionuclides, and organophosphorous compounds), 307,308,[311][312][313][340][341][342][343][344] which has led to a significant expansion of the database of AMBER-and Glycam-compatible force fields and the GROMOS force field for lipids, carbohydrates, and nucleic acids. [345][346][347][348][349][350][351] For cases where a classical description of the environment is deemed insufficient, NWChem offers an option to perform an ONIOM type calculation.…”
Section: Hybrid Methodsmentioning
confidence: 99%
“…Some of the more unique features include setting up a system for quantum mechanically derived proton hopping (QHOP) simulations 305,306 and the setup of biological membranes from a single lipid-like molecule. This last capability has been successfully used for the first extensive simulation studies of complex asymmetric lipopolysaccharide membranes of Gram-negative microbes [307][308][309][310][311] and their role in the capture of recalcitrant environmental heavy metal ions, 312 microbial adhesion to geochemical surfaces, [313][314][315][316] and the structure and dynamics of trans-membrane proteins including ion transporters (Fig. 4).…”
Section: System Preparationmentioning
confidence: 99%