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https://read.qxmd.com/read/33246654/where-are-those-lipid-nano-rings
#1
JOURNAL ARTICLE
Laura Josefine Endter, Herre Jelger Risselada
Highly curved toroidal micelles with diameters as small as 100 nm have been successfully constructed by self-assembly of amphiphilic block copolymers. These structures may have potential applications in gene or drug delivery. Experimental observations suggest that toroidal micelles likely originate from spherical or disc-like micelles which are tricked into forming toroidal micelles upon external stimuli ('smart' materials). Since self-assembly of polymeric and lipid surfactants is guided by the same physical principles, we hypothesize that 'smart' lipid surfactants can be equivalently tricked into forming highly curved toroidal micelles that are tenfold smaller (≃10 nm diameter)...
November 13, 2020: Journal of Colloid and Interface Science
https://read.qxmd.com/read/32270041/a-multifunctional-surfactant-catalyst-inspired-by-hydrolases
#2
JOURNAL ARTICLE
Mitchell D Nothling, Zeyun Xiao, Nicholas S Hill, Mitchell T Blyth, Ayana Bhaskaran, Marc-Antoine Sani, Andrea Espinosa-Gomez, Kevin Ngov, Jonathan White, Tim Buscher, Frances Separovic, Megan L O'Mara, Michelle L Coote, Luke A Connal
The remarkable power of enzymes to undertake catalysis frequently stems from their grouping of multiple, complementary chemical units within close proximity around the enzyme active site. Motivated by this, we report here a bioinspired surfactant catalyst that incorporates a variety of chemical functionalities common to hydrolytic enzymes. The textbook hydrolase active site, the catalytic triad, is modeled by positioning the three groups of the triad (-OH, -imidazole, and -CO2 H) on a single, trifunctional surfactant molecule...
April 2020: Science Advances
https://read.qxmd.com/read/31287318/new-insight-into-cluster-aggregation-mechanism-during-polymerization-induced-self-assembly-by-molecular-dynamics-simulation
#3
JOURNAL ARTICLE
Fabrice Brunel, Jennifer Lesage de la Haye, Muriel Lansalot, Franck D'Agosto
Investigations of polymerization-induced self-assembly in emulsion were conducted using molecular dynamics simulations. Using umbrella sampling and the weighted histogram analysis method algorithm, we calculated the interaction free energy between different self-assembled copolymer aggregates. In the presence of poly(ethylene glycol) (PEG) side chains at 80 °C, an attractive interaction between the copolymer micelles is observed. This attractive well is followed, in some case, by a repulsive barrier depending on the position of the PEG side chains...
August 1, 2019: Journal of Physical Chemistry. B
https://read.qxmd.com/read/30628852/a-coarse-grain-md-molecular-dynamic-simulation-of-pcl-peg-and-pla-peg-aggregation-as-a-computational-model-for-prediction-of-the-drug-loading-efficacy-of-doxorubicin
#4
JOURNAL ARTICLE
Seyed Mohammad Ebrahim Kamrani, Farzin Hadizadeh
Formulating a hydrophobic drug that is water-soluble is a pharmaceutical challenge. One way is to incorporate the drug in an amphiphilic micelle composed from an aggregation of block copolymers. Design of a good nano-micelle requires many trial-and-error attempts. In this article, we developed a computational model based on a coarse-grained molecular dynamic (MD) simulation and correlated outputs with previous studies. A good correlation shows that this model reliably simulates poly-lactic acid-poly-ethylene glycol (PLA-PEG) and poly-caprolactone (PCL)-PEG aggregation in water with and without the presence of doxorubicin...
October 2019: Journal of Biomolecular Structure & Dynamics
https://read.qxmd.com/read/30589550/molecular-dynamics-simulation-of-surfactant-flooding-driven-oil-detachment-in-nano-silica-channels
#5
JOURNAL ARTICLE
Xianqiong Tang, Shaofei Xiao, Qun Lei, Lingfang Yuan, Baoliang Peng, Lipeng He, Jianhui Luo, Yong Pei
Recovery of crude oil in rock nanopores plays an important role in the petroleum industry. In this work, we carried out molecular dynamics (MD) simulations to study the process of ionic surfactant solution driven oil-detachment in model silica (SiO2 ) nanochannels. Our MD simulation results revealed that the oil-detachment induced by the ionic surfactant flooding can be described by a three-stage process including the formation and delivery of surfactant micelles, the surfactant micelle disintegration-spread and migration on the oil-aggregate surface, and oil molecular aggregate deformation-to-detachment...
December 27, 2018: Journal of Physical Chemistry. B
https://read.qxmd.com/read/30475620/molecular-self-assembly-strategy-for-encapsulation-of-an-amphipathic-%C3%AE-helical-antimicrobial-peptide-into-the-different-polymeric-and-copolymeric-nanoparticles
#6
JOURNAL ARTICLE
Majid Jafari, Farahnoosh Doustdar, Faramarz Mehrnejad
Encapsulation of peptide and protein-based drugs in polymeric nanoparticles is one of the fundamental fields in controlled-release drug delivery systems. The molecular mechanisms of absorption of peptides to the polymeric nanoparticles are still unknown and there is no precise molecular data on the encapsulation process of peptide and protein-based drugs. Herein, the self-assembly of different polymers and block copolymers with combinations of the various molecular weight of blocks and the effects of resultant polymer and copolymer nano-micelles on the stability of magainin2, an α-helical antimicrobial peptide, were investigated by means of all-atom molecular dynamics (MD) simulation...
November 26, 2018: Journal of Chemical Information and Modeling
https://read.qxmd.com/read/27853312/the-structure-and-dynamics-of-nano-particles-encapsulated-by-the-sds-monolayer-collapse-at-the-water-tce-interface
#7
JOURNAL ARTICLE
Wenxiong Shi
The super-saturated surfactant monolayer collapses with the nanoparticles (NPs) at the water/trichloroethylene (TCE) interface are investigated using molecular dynamics (MD) simulations. The results show that sodium alkyl sulfate (SDS) monolayer collapse is initiated by buckling and followed primarily by budding and the bud encapsulating the NPs and oil molecules. The developed bud detaches from the monolayer into a water phase and forms the swollen micelle emulsion with NPs and oil molecules. We investigate the wavelength of the initial budding and the theoretical description of the budding process...
November 17, 2016: Scientific Reports
https://read.qxmd.com/read/27127038/sustained-release-of-aspirin-and-vitamin-c-from-titanium-nanotubes-an-experimental-and-stimulation-study
#8
JOURNAL ARTICLE
Weihu Yang, Conghui Deng, Peng Liu, Yan Hu, Zhong Luo, Kaiyong Cai
Anodization is a promising method to change the topography and wettability of titanium (Ti) implant. The formed TiO2 nanotubes (TiNTs) arrays could enhance the biological properties of Ti implants. In this study, to investigate the possibility of TiNTs arrays on a Ti implant surface as nano-reservoirs for small molecular drugs when using in orthopedic and dental prosthesis, TiNTs on a Ti implant surface were prepared. Then, aspirin and/or vitamin C were loaded into TiNTs as model drugs. Meanwhile, low molecular weight polylactic acid (PLA, Mw=3000) was synthesized and loaded alternately along with aspirin or vitamin C...
July 1, 2016: Materials Science & Engineering. C, Materials for Biological Applications
https://read.qxmd.com/read/27001746/probing-the-effects-of-the-ester-functional-group-alkyl-side-chain-length-and-anions-on-the-bulk-nanostructure-of-ionic-liquids-a-computational-study
#9
JOURNAL ARTICLE
Mostafa Fakhraee, Mohammad Reza Gholami
The effects of ester addition on nanostructural properties of biodegradable ILs composed of 1-alkoxycarbonyl-3-alkyl-imidazolium cations ([C1COOCnC1im](+), n = 1, 2, 4) combined with [Br](-), [NO3](-), [BF4](-), [PF6](-), [TfO](-), and [Tf2N](-) were explored by using the molecular dynamics (MD) simulations and quantum theory of atoms in molecules (QTAIM) analysis at 400 K. Various thermodynamic properties of these ILs were extensively computed in our earlier work (Ind. Eng. Chem. Res., 2015, 54, 11678-11700)...
April 14, 2016: Physical Chemistry Chemical Physics: PCCP
https://read.qxmd.com/read/26751837/dielectric-depolarisation-and-concerted-collective-dynamics-in-aot-reverse-micelles-with-and-without-ubiquitin
#10
JOURNAL ARTICLE
Michael Schmollngruber, Daniel Braun, Daniel Oser, Othmar Steinhauser
In this computational study we present molecular dynamics (MD) simulations of reverse micelles, i.e. nano-scale water pools encapsulated by sodium bis(2-ethylhexyl) sulfosuccinate (AOT) and dissolved in isooctane. Although consisting of highly polar components, such micro-emulsions exhibit surprisingly low dielectric permittivity, both static and frequency-dependent. This finding is well supported by experimental dielectric measurements. Furthermore, the computational dielectric spectra of reverse micelles with and without the polar protein ubiquitin are almost identical...
February 7, 2016: Physical Chemistry Chemical Physics: PCCP
https://read.qxmd.com/read/25709141/poly-ethylene-glycol-corona-chain-length-controls-end-group-dependent-cell-interactions-of-dendron-micelles
#11
Hao-Jui Hsu, Soumyo Sen, Ryan M Pearson, Sayam Uddin, Petr Král, Seungpyo Hong
To systematically investigate the relationship among surface charge, PEG chain length, and nano-bio interactions of dendron-based micelles (DMs), a series of PEGylated DMs with various end groups (-NH2, -Ac, and -COOH) and PEG chain lengths (600 and 2000 g/mol) are prepared and tested in vitro. The DMs with longer PEG chains (DM2K) do not interact with cells despite their positively charged surfaces. In sharp contrast, the DMs with shorter PEG chains (DM600) exhibit charge-dependent cellular interactions, as observed in both in vitro and molecular dynamics (MD) simulation results...
October 14, 2014: Macromolecules
https://read.qxmd.com/read/23990716/dry-powder-cationic-lipopolymeric-nanomicelle-inhalation-for-targeted-delivery-of-antitubercular-drug-to-alveolar-macrophage
#12
JOURNAL ARTICLE
Mithun Varghese Vadakkan, K Annapoorna, K C Sivakumar, Sathish Mundayoor, G S Vinod Kumar
Excipients having self-assembling properties are less explored in the field of dry powder inhalation (DPI) technology. An amphiphilic lipopolymer system was developed using stearic acid (SA) and branched polyethyleneimine (BPEI) (1800 Dalton), at different proportions by covalent conjugation. A molecular dynamic (MD) simulation tool was employed for predicting the carrier behavior in a polar in vivo condition. The structural characterization was carried out using nuclear magnetic resonance spectroscopy (NMR) and Fourier transform infrared (FTIR) spectroscopy...
2013: International Journal of Nanomedicine
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