Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride)

Santos, Denys E. S.; Li, Danyang; Ramstedt, Madeleine; Gautrot, Julien E.; Soares, Thereza A.

doi:10.1021/acs.langmuir.8b04268

Cited by 29 publications

(31 citation statements)

References 80 publications

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“…Furthermore, the morphology and mechanics of these interfaces can be regulated via the control of brush grafting density, thickness, swelling and conformation. 19,20 The wealth of monomers that can be incorporated in polymer brushes has enabled a wide range of properties for these coatings, including protein resistance, 21 thermoresponsiveness, 22,23 electrolyte responsiveness 24,25 and bacterial resistance. 26,27 In addition, brushes can be readily grown from a wide range of substrates, making these coatings attractive for a range of biomedical applications from implant design 28 to gene delivery.…”

Section: Introductionmentioning

confidence: 99%

The physico-chemistry of adhesions of protein resistant and weak polyelectrolyte brushes to cells and tissues

et al. 2020

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Section: Introductionmentioning

confidence: 99%

The physico-chemistry of adhesions of protein resistant and weak polyelectrolyte brushes to cells and tissues

et al. 2020

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“…Indeed, the oscillations at N = 30 became dramatically enhanced as compared to the case of N < 30, suggesting a qualitative change in the structure of the grafted layer; see To complement the analysis of the normal density profiles, we additionally evaluated the influence of the graft lengths on the lateral packing and the ordering of both backfolded and stretched grafts in the systems with partial charges. The lateral density profile of the backfolded and stretched grafts within a thin layer at z = 1-1.5 nm projected on the CNC surface (XY-plane) was evaluated over the last 100 ns of the simulations, following the studies in references [47,48]. We noted that a different choice of thickness and position of the thin layer did not alter the results significantly.…”

Section: Normal and Lateral Density Profiles Of The Grafted Chainsmentioning

confidence: 99%

Grafting-Induced Structural Ordering of Lactide Chains

et al. 2019

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The structure of a grafted layer of lactide chains in the "dry brush" regime immersed in a melt of chemically similar polymer was examined while varying graft lengths. To this end, microsecond atomistic molecular dynamics simulations were performed. Almost no influence of graft length on the fraction of the grafted chains backfolded to the grafting surface was found. However, a structural ordering was unexpectedly observed in the system when the length of the grafted lactide chains was close to approximately 10 Kuhn segments. This ordering of the grafts is characterized by the formation of helical fragments whose structure is in good agreement with the experimental data for the α crystal of the lactide chains. Both the backfolding and the structural ordering may be viewed as the initial stage of the crystallization of the layer of grafted lactide chains. In contrast to the known behavior for conventional polymer brushes in the "dry brush" regime, the structure of the grafted lactide chains can be either amorphous or ordered, depending on the graft length N and the grafting density σ when their product Nσ is fixed.of the grafts into populations of backfolded and stretched chains was most pronounced at this σ in 96 comparison with the other grafting densities [19,20]. Having fixed σ, the length of the grafted chains 97 N was varied. Six lengths of the grafted chains, N = 13, 17, 22, 30, 40 and 50, were examined. Snapshots 98 of the systems in the case of N = 13 and 50 are presented in Figure 1. Additionally, a grafted layer in 99 the "dry brush" regime with the grafting density σ = 0.88 nm −2 and the graft length N = 60 was 100 simulated. This system was compared with the one where the grafting density σ = 1.76 nm −2 and the 101 graft length N = 30 in order to examine difference in the structure between the two grafted layers at 102 a fixed product of Nσ. According to our previous estimate of the characteristic ratio [22], the Kuhn 103 segment length A for the lactide chains is equal to approximately 1.6 nm. The contour length L of the 104 grafts under consideration could be calculated as  L aN , where a = 0.38 nm was the contour length 105 of the monomer in the graft. These calculations gave contour lengths L in the range 5-19 nm for the 106 considered length of the grafts at σ = 1.76 nm −2 . Thus, the number of Kuhn segments in the grafts at 107 this σ varied from approximately 3 to 12 units, lying in different orders of magnitude. For the grafts 108 where σ = 0.88 nm −2 , the contour length and the number of Kuhn segments were equal to about 23 nm 109 and 14 units, respectively. The chosen graft lengths were limited by the computational demands 110 required to perform simulations of the corresponding composites. To the best of our knowledge, the 111 considered grafts were among the longest ever studied by using atomistic molecular dynamics 112 simulations. In the present study, the total number of atoms in the system with the grafted layer at 113 σ = 1.76 nm −2 and N = 13 was about 53,000, while the composite c...

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“…Para investigar a possível influência da sequência genética nas interações entre o PDMAEMA e cadeias de DNA/RNA, foram realizadas simulações de dinâmica molecular atomística da escova molecular em contato com ribonucleotídeos. A topologia e as coordenadas para a escova molecular de PDMAEMA foram obtidas de trabalhos anteriores realizados no grupo de Modelagem de BioMateriais -BioMat@ufpe (Santos et al) 4 . A estrutura inicial da escova molecular de PDMAEMA consistiu em um sistema, já equilibrado, de 16 cadeias poliméricas com 96 monômeros por cadeia.…”

Section: Materiais E Métodosunclassified

Simulações Computacionais Do Polímero Metacrilato De Dimetilaminoetila (Pdmaema) Para Carreamento De Ácidos Nucléicos

Santos¹,

Santos²,

Silva³

2019

Blucher Biophysics Proceedings

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Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride)

Cited by 29 publications

References 80 publications

The physico-chemistry of adhesions of protein resistant and weak polyelectrolyte brushes to cells and tissues

The physico-chemistry of adhesions of protein resistant and weak polyelectrolyte brushes to cells and tissues

Grafting-Induced Structural Ordering of Lactide Chains

Simulações Computacionais Do Polímero Metacrilato De Dimetilaminoetila (Pdmaema) Para Carreamento De Ácidos Nucléicos

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