Mechanism of Divalent-Ion-Induced Charge Inversion of Bacterial Membranes
| Autor: | Binquan Luan, Kai Loon Chen, Ruhong Zhou |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Cations
Divalent Membrane lipids 02 engineering and technology Molecular Dynamics Simulation 010402 general chemistry 01 natural sciences Quantitative Biology::Cell Behavior Ion Divalent Free energy perturbation Molecular dynamics Chlorides Computational chemistry Escherichia coli General Materials Science Surface charge Physical and Theoretical Chemistry chemistry.chemical_classification Binding Sites Chemistry Phosphatidylethanolamines Cell Membrane Phosphatidylglycerols Charge (physics) 021001 nanoscience & nanotechnology 0104 chemical sciences Condensed Matter::Soft Condensed Matter Membrane Chemical physics Thermodynamics Calcium 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry Letters. 7:2434-2438 |
| ISSN: | 1948-7185 |
| DOI: | 10.1021/acs.jpclett.6b01065 |
| Popis: | The surface charge inversion (CI), critical for functions of many biological nanomachinery, is a counterintuitive phenomenon in which the net charge of a strongly charged surface bound with many counterions changes its sign. Many phenomena of CI cannot be explained in the framework of mean-field theories, such as linear Debye–Huckel and nonlinear Poisson–Boltzmann, and is so far best described by the strongly correlated liquid (SCL) theory for multivalent (Z ≥ 3) ions. However, the potential CI by divalent ions, which are more relevant in the biological environment, is much less studied and remains mostly illusive. In this study, we examine the divalent-ion-induced CI of a negatively charged bacterium’s cell membrane and reveal its underlying mechanism, using all-atom molecular dynamics simulations and free energy perturbation theory. Our simulation results are compared with theoretical predications from SCL, and noticeable discrepancies with SCL theory, originating from the fluidity of membrane lipids wh... |
| Databáze: | OpenAIRE |
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