Dissipative particle dynamics simulation of critical pore size in a lipid bilayer membrane

Bowman, Clark; Chaplain, M. A. J.; Matzavinos, Anastasios

doi:10.1098/rsos.181657

Cited by 3 publications

(2 citation statements)

References 24 publications

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“…DPD simulations were used to build the microstructures of ROLGs to investigate the drug and ethanol distribution in ROLGs. The coarse-grained bead volume was set at the beginning of the DPD simulation (Bowman et al., 2019 ; Van den Broek et al., 2018 ). One water molecule was considered one DPD bead.…”

Section: Methodsmentioning

confidence: 99%

Ocular lamellar crystalline gels for sustained release and enhanced permeation of resveratrol against corneal neovascularization

Zhu³

et al. 2021

Drug Delivery

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Corneal neovascularization (CNV) is the major cause of blindness after eye injury; however, only several drugs can be applied and the invasive administration ways (i.e., intravitreal injection and subconjunctival injection) are used. Resveratrol is a highly effective anti-VEGF agent against CNV. However, its applications are limited due to its strong hydrophobicity and instability. Here, we developed a resveratrol-loaded ocular lamellar crystalline gel (ROLG) for high inhibition of CNV. ROLGs were composed of resveratrol, glyceryl monooleate (GMO), ethanol, and water, and their lamellar crystalline structures were identified by polarizing light microscopy and small-angle X-ray scattering. High drug loading (4.4 mg/g) of ROLGs was achieved due to the hydrogen bonding between GMO and resveratrol. Resveratrol showed sustained release with 67% accumulative release in 7 h, which was attributed to the slow erosion of gels. Resveratrol in ROLGs had a high corneal permeation 3 times higher than resveratrol in hyaluronic acid suspensions (RHSs). ROLGs were administered to rats only once a day because of their strong retention on the cornea surface. ROLGs were safe due to the very little contact of ethanol in ROLGs to the cornea. CNV post-rat corneal alkaline injury was highly inhibited by ROLGs, resulting from the attenuation of corneal VEGF expression and then corneal healing was improved. The ROLG was a promising ocular medicine for the prevention of CNV.

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Section: Methodsmentioning

confidence: 99%

Ocular lamellar crystalline gels for sustained release and enhanced permeation of resveratrol against corneal neovascularization

Zhu³

et al. 2021

Drug Delivery

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“…The ab initio method is a quantum mechanics calculation method and can afford information of microstructures and molecular interaction force by solving the Schrödinger equation. Molecular simulation is a calculation technology based on classic Newton mechanics and can be classified into Monte Carlo simulation and molecular dynamics simulation [28][29][30][31]. The artificial intelligence method can be used to establish computational model based on artificial intelligence algorithms, such as neural network and intelligent algorithm, for predicting dissolution behaviours.…”

Section: Introductionmentioning

confidence: 99%

A double-population chaotic self-adaptive evolutionary dynamics model for the prediction of supercritical carbon dioxide solubility in polymers

Yan

Zhang

et al. 2022

R. Soc. open sci.

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Solubility of gas in polymers is an important physico-chemical property of foam materials and widely used in the preparation and modification of new materials. Under the conditions of high temperature and high pressure, the dissolution process is a nonlinear, non-equilibrium and dynamic process, so it is difficult to establish an accurate solubility calculation model. Inspired by particle dynamics and evolutionary algorithm, this paper proposes a hybrid model based on chaotic self-adaptive particle dynamics evolutionary algorithm (CSA-PD-EA), which can use the iterative process of particles in evolutionary algorithms at the dynamic level to simulate the mutual diffusion process of molecules during dissolution. The predicted solubility of supercritical CO 2 in poly(d,l-lactide- co -glycolide), poly(l-lactide) and poly(vinyl acetate) indicated that the comprehensive prediction performance of the CSA-PD-EA model was high. The calculation error and correlation coefficient were, respectively, 0.3842 and 0.9187. The CSA-PD-EA model showed prominent advantages in accuracy, efficiency and correlation over other computational models, and its calculation time was 4.144–15.012% of that of other dynamic models. The CSA-PD-EA model has wide application prospects in the computation of physical and chemical properties and can provide the basis for the theoretical calculation of multi-scale complex systems in chemistry, materials, biology and physics.

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Design Principles for Smart Linear Polymer Ligand Carriers with Efficient Transcellular Transport Capabilities

Li,

Zhang,

Zhang

et al. 2024

IJMS

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The surface functionalization of polymer-mediated drug/gene delivery holds immense potential for disease therapy. However, the design principles underlying the surface functionalization of polymers remain elusive. In this study, we employed computer simulations to demonstrate how the stiffness, length, density, and distribution of polymer ligands influence their penetration ability across the cell membrane. Our simulations revealed that the stiffness of polymer ligands affects their ability to transport cargo across the membrane. Increasing the stiffness of polymer ligands can promote their delivery across the membrane, particularly for larger cargoes. Furthermore, appropriately increasing the length of polymer ligands can be more conducive to assisting cargo to enter the lower layer of the membrane. Additionally, the distribution of polymer ligands on the surface of the cargo also plays a crucial role in its transport. Specifically, the one-fourth mode and stripy mode distributions of polymer ligands exhibited higher penetration ability, assisting cargoes in penetrating the membrane. These findings provide biomimetic inspiration for designing high-efficiency functionalization polymer ligands for drug/gene delivery.

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Dissipative particle dynamics simulation of critical pore size in a lipid bilayer membrane

Cited by 3 publications

References 24 publications

Ocular lamellar crystalline gels for sustained release and enhanced permeation of resveratrol against corneal neovascularization

Ocular lamellar crystalline gels for sustained release and enhanced permeation of resveratrol against corneal neovascularization

A double-population chaotic self-adaptive evolutionary dynamics model for the prediction of supercritical carbon dioxide solubility in polymers

Design Principles for Smart Linear Polymer Ligand Carriers with Efficient Transcellular Transport Capabilities

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