Dendrimer Dynamics: A Review of Analytical Theories and Molecular Simulation Methods

Raffaini, Giuseppina

doi:10.3390/polym12061387

Cited by 13 publications

(9 citation statements)

References 65 publications

(174 reference statements)

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“…G Effect of TPP@PAMAM@MA on the cell viability of H9C2 cells (3 independent experiments). H Mitochondrial colocalization of TPP@PAMAM@MA in H9C2 cells (bar, 25 showed that TPP-MR further reduced the sepsis-induced interstitial edema of myocardial cells and better restored the disorder of myocardial fiber arrangement compared with MR (Fig. 8G).…”

Section: Protect Effects Of Tpp-mr On Sepsismentioning

confidence: 96%

“…The targeted drug delivery system (DDS) was a kind of preparation that could introduce drugs into the body and improve the bioavailability and safety by controlling the release rate, time, and position of medicines [ 23 , 24 ]. Dendrimer can encapsulate small molecule drugs through electrostatic force, van der Waals force, and H bond due to its unique properties (such as nanometer uniform hook size, high degree of branching, multivalent state, water solubility, available lumen, and convenient synthesis method) [ 25 ]. Common types of dendrimers include poly lysine (PLL), polypropylene imine (PPI), polyethylene imine (PEI), poly aryl ether, and poly amido amine (PAMAM).…”

Section: Introductionmentioning

confidence: 99%

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Effects of Malate Ringer's solution on myocardial injury in sepsis and enforcement effects of TPP@PAMAM-MR

et al. 2022

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Background Myocardial dysfunction played a vital role in organ damage after sepsis. Fluid resuscitation was the essential treatment in which Lactate Ringer's solution (LR) was commonly used. Since LR easily led to hyperlactatemia, its resuscitation effect was limited. Malate Ringer's solution (MR) was a new resuscitation crystal liquid. Whether MR had a protective effect on myocardial injury in sepsis and the relevant mechanism need to be studied. Methods The cecal ligation and puncture (CLP) inducing septic model and lipopolysaccharide (LPS) stimulating cardiomyocytes were used, and the cardiac function, the morphology and function of mitochondria were observed. The protective mechanism of MR on myocardial injury was explored by proteomics. Then the effects of TPP@PAMAM-MR, which consisted of the mitochondria- targeting polymer embodied malic acid, was further observed. Results Compared with LR, MR resuscitation significantly prolonged survival time, improved the cardiac function, alleviated the damages of liver, kidney and lung following sepsis in rats. The proteomics of myocardial tissue showed that differently expressed proteins between MR and LR infusion involved oxidative phosphorylation, apoptosis. Further study found that MR decreased ROS, improved the mitochondrial morphology and function, and ultimately enhanced mitochondrial respiration and promoted ATP production. Moreover, MR infusion decreased the expression of apoptosis-related proteins and increased the expression of anti-apoptotic proteins. TPP@PAMAM@MA was a polymer formed by wrapping l-malic acid with poly amido amine (PAMAM) modified triphenylphosphine material. TPP@PAMAM-MR (TPP-MR), which was synthesized by replacing the l-malic acid of MR with TPP@PAMAM@MA, was more efficient in targeting myocardial mitochondria and was superior to MR in protecting the sepsis-inducing myocardial injury. Conclusion MR was suitable for protecting myocardial injury after sepsis. The mechanism was related to MR improving the function and morphology of cardiomyocyte mitochondria and inhibiting cardiomyocyte apoptosis. The protective effect of TPP-MR was superior to MR.

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Section: Protect Effects Of Tpp-mr On Sepsismentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Effects of Malate Ringer's solution on myocardial injury in sepsis and enforcement effects of TPP@PAMAM-MR

et al. 2022

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“…MC methods are a class of techniques based on random sampling to numerically solve problems that have a probabilistic interpretation [ 31 ]. MC methods have broad applications in polymer science [ 32 , 33 , 34 ], especially in polymer reaction engineering [ 28 , 33 ]. Johnson and O’Driscoll [ 35 ] used an MC simulation to study sequence distributions in step-growth copolymerization.…”

Section: Introductionmentioning

confidence: 99%

Molecular Weight Distribution of Branched Polymers: Comparison between Monte Carlo Simulation and Flory-Stockmayer Theory

2023

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It is challenging to predict the molecular weight distribution (MWD) for a polymer with a branched architecture, though such information will significantly benefit the design and development of branched polymers with desired properties and functions. A Monte Carlo (MC) simulation method based on the Gillespie algorithm is developed to quickly compute the MWD of branched polymers formed through step-growth polymerization, with a branched polyetherimide from two backbone monomers (4,4′-bisphenol A dianhydride and m-phenylenediamine), a chain terminator (phthalic anhydride), and a branching agent (tris[4-(4-aminophenoxy)phenyl] ethane) as an example. This polymerization involves four reactions that can be all reduced to a condensation reaction between an amine group and a carboxylic anhydride group. A comparison between the MC simulation results and the predictions of the Flory-Stockmayer theory on MWD shows that the rates of the reactions are determined by the concentrations of the functional groups on the monomers involved in each reaction. It further shows that the Flory-Stockmayer theory predicts MWD well for systems below the gel point but starts to fail for systems around or above the gel point. However, for all the systems, the MC method can be used to reliably predict MWD no matter if they are below or above the gel point. Even for a macroscopic system, a converging distribution can be quickly obtained through MC simulations on a system of only a few hundred to a few thousand monomers that have the same molar ratios as in the macroscopic system.

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“…Other than the corrosion field, MD simulation also offers numerous advantages in various sectors such as renewable energy generation, food technology, medicine, and pharmaceutical [15][16][17][18]. A broad list of reviews of MD simulation application for corrosion sector as well as other sectors had been published in the literature [14,[19][20][21][22]. In this context, numerous works have shown that MD simulation is a promising method to obtain the molecular level information of a system.…”

Section: Introductionmentioning

confidence: 99%

An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

Haris

Sobri

Yusof

et al. 2020

Metals

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Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies.

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Dendrimer Dynamics: A Review of Analytical Theories and Molecular Simulation Methods

Cited by 13 publications

References 65 publications

Effects of Malate Ringer's solution on myocardial injury in sepsis and enforcement effects of TPP@PAMAM-MR

Effects of Malate Ringer's solution on myocardial injury in sepsis and enforcement effects of TPP@PAMAM-MR

Molecular Weight Distribution of Branched Polymers: Comparison between Monte Carlo Simulation and Flory-Stockmayer Theory

An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

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