Molecular dynamics simulation of self-assembly in a nanoemulsion system

Pirhadi, Somayeh; Amani, Amir

doi:10.1007/s11696-020-01050-3

Cited by 13 publications

(8 citation statements)

References 13 publications

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“…However, the inherently small size of nanodroplets and the often short life times of transition states makes simulation an important complementary approach to experiment. 13,14 All-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations have been used for studies of simple binary and ternary mixtures, representative of nanoemulsion formulations, [15][16][17][18] and have steadily increased in complexity and scale.…”

Section: Introductionmentioning

confidence: 99%

Complex nanoemulsion for vitamin delivery: droplet organization and interaction with skin membranes

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Complex nanoemulsion for vitamin delivery: droplet organization and interaction with skin membranes

et al. 2022

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“…MD simulations are commonly used to explore the dynamic behavior, interactions, and stability of nanoemulsions at molecular levels under different conditions. For instance, Pirhadi and Amani used the MD simulations to study a siRNA-loaded nanoemulsion with benzakonium chloride as a surfactant, cyclohexane as the oil phase, and ethanol as the cosurfactant . MD simulations revealed oil molecules in the hydrophobic core, increasing the nanoemulsion size, while benzalkonium chloride’s polar terminal groups were mainly on the surface.…”

Section: Main Types Of Lnpsmentioning

confidence: 99%

Lipid-Based Nanoparticles for Drug/Gene Delivery: An Overview of the Production Techniques and Difficulties Encountered in Their Industrial Development

Mehta,

Bui,

Yang

et al. 2023

ACS Mater. Au

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Over the past decade, the therapeutic potential of nanomaterials as novel drug delivery systems complementing conventional pharmacology has been widely acknowledged. Among these nanomaterials, lipid-based nanoparticles (LNPs) have shown remarkable pharmacological performance and promising therapeutic outcomes, thus gaining substantial interest in preclinical and clinical research. In this review, we introduce the main types of LNPs used in drug formulations such as liposomes, nanoemulsions, solid lipid nanoparticles, nanostructured lipid carriers, and lipid polymer hybrid nanoparticles, focusing on their main physicochemical properties and therapeutic potential. We discuss computational studies and modeling techniques to enhance the understanding of how LNPs interact with therapeutic cargo and to predict the potential effectiveness of such interactions in therapeutic applications. We also analyze the benefits and drawbacks of various LNP production techniques such as nanoprecipitation, emulsification, evaporation, thin film hydration, microfluidic-based methods, and an impingement jet mixer. Additionally, we discuss the major challenges associated with industrial development, including stability and sterilization, storage, regulatory compliance, reproducibility, and quality control. Overcoming these challenges and facilitating regulatory compliance represent the key steps toward LNP’s successful commercialization and translation into clinical settings.

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“…Therefore, the interpretation of CG simulation results should be done with validation with fully atomistic simulation . Through both fully atomistic and CG simulations, fundamental mechanisms of self-assembly can be understood, and new materials with tailored properties can be designed and synthesized. , However, existing simulation studies on self-assembling systems predominantly operate within densely populated environments rather than reflecting concentrations consistent with experimental conditions. − Additionally, these investigations often overlook the significant role played by precursors, a crucial factor in understanding active self-assembly systems. − …”

Section: Introductionmentioning

confidence: 99%

Multiscale Molecular Dynamics Simulations of an Active Self-Assembling Material

Song,

Selmani,

Freites

et al. 2024

J. Phys. Chem. B

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Inspired by the adaptability observed in biological materials, self-assembly processes have attracted significant interest for their potential to yield novel materials with unique properties. However, experimental methods have often fallen short in capturing the molecular details of the assembly process. In this study, we employ a multiscale molecular dynamics simulation approach, complemented by NMR quantification, to investigate the mechanism of self-assembly in a redox-fueled bioinspired system. Contrary to conventional assumptions, we have uncovered a significant role played by the monomer precursor in the assembly process, with its presence varying with concentration and the extent of conversion of the monomer to the dimer. Experimental confirmation through NMR quantification underscores the concentration-dependent incorporation of monomers into the fibrous structures. Furthermore, our simulations also shed light on the diverse intermolecular interactions, including T-shaped and parallel π stacking, as well as hydrogen bonds, in stabilizing the aggregates. Overall, the open conformation of the dimer is preferred within these aggregates. However, inside the aggregates, the distribution of conformations shifts slightly to the closed conformation compared to on the surface. These findings contribute to the growing field of bioinspired materials science by providing valuable mechanistic and structural insights to guide the design and development of self-assembling materials with biomimetic functionalities.

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Molecular dynamics simulation of self-assembly in a nanoemulsion system

Cited by 13 publications

References 13 publications

Complex nanoemulsion for vitamin delivery: droplet organization and interaction with skin membranes

Complex nanoemulsion for vitamin delivery: droplet organization and interaction with skin membranes

Lipid-Based Nanoparticles for Drug/Gene Delivery: An Overview of the Production Techniques and Difficulties Encountered in Their Industrial Development

Multiscale Molecular Dynamics Simulations of an Active Self-Assembling Material

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