Simulations of morphological transformation in silver nanoparticles as a tool for assessing their reactivity and potential toxicity

Martin, Paul F.; Zhang, Peng; Rodger, P. Mark; Valsami‐Jones, Eugenia

doi:10.1016/j.impact.2019.100147

Cited by 9 publications

(6 citation statements)

References 48 publications

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“…39 The aggregation (size increase) of highly concentrated particles also contributes to nonmonotonic responses. 41,42 The decrease in ROS levels was not consistent with the expected toxicity. 43,44 As nanoenzymes, ZIFs exhibit antibacterial, anti-inflammatory, and antioxidative damage activities due to the quenching of ROS contents in cells or in vivo.…”

Section: ■ Results and Discussionmentioning

confidence: 86%

“…Nonmonotonic toxicity responses generally occur at low concentrations close to the tolerance threshold . The aggregation (size increase) of highly concentrated particles also contributes to nonmonotonic responses. , The decrease in ROS levels was not consistent with the expected toxicity. , As nanoenzymes, ZIFs exhibit antibacterial, anti-inflammatory, and antioxidative damage activities due to the quenching of ROS contents in cells or in vivo . − The quenching of • OH is presented in Figure S5. Compared with the control, ZIF-8 and ZIF-67 greatly quenched • OH.…”

Section: Resultsmentioning

confidence: 99%

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Persistence and Recovery of ZIF-8 and ZIF-67 Phytotoxicity

Zhang

2021

Environ. Sci. Technol.

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Zeolitic imidazolate frameworks (ZIFs) have been developed quickly and have attracted considerable attention for use in the detection and removal of various pollutants. Understanding the environmental risks of ZIFs is a prerequisite to their safe application by industry and new chemical registration by governments; however, the persistence and recovery of toxicity induced by ZIFs remain largely unclear. This study finds that typical ZIFs (e.g., ZIF-8 and ZIF-67) at a concentration of 0.01−1 mg/L induce significant algal growth inhibition, plasmolysis, membrane permeability, chloroplast damage, and chlorophyll biosynthesis, and the above alterations are recoverable. Unexpectedly, a persistent decrease in reactive oxygen species (ROS) is observed due to the quenching of hydroxyl free radicals. The adverse effects of ZIF-8 are weak and easily alleviated compared with those of ZIF-67. ZIF-8 is internalized mainly by caveolae-mediated endocytosis, while ZIF-67 is internalized mainly by clathrin-mediated endocytosis. Omics studies reveal that the downregulation of mRNA associated with oxidative phosphorylation and the inhibition of chlorophyll and adenosine triphosphate (ATP) synthesis in mitochondria are related to the persistence of phytotoxicity. These findings highlight the phenomena and mechanisms of the persistence and recovery of phytotoxicity, indicating the need to reconsider the environmental risk assessments of ZIFs.

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Section: ■ Results and Discussionmentioning

confidence: 86%

Section: Resultsmentioning

confidence: 99%

Persistence and Recovery of ZIF-8 and ZIF-67 Phytotoxicity

Zhang

2021

Environ. Sci. Technol.

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“…Afterwards, the Au (Pt) NPs are placed in vacuum and the systems are cooled down to 100 K following the single-step procedure of Martin et al [44]. In each step, the temperature is decreased instantaneously by 100 K and the systems are relaxed by performing a MD simulation of 20 ns in the NVT ensemble.…”

Section: Methodsmentioning

confidence: 99%

“…Similarly, the thermal stability of unsupported gold NPs was investigated by molecular dynamics [42]. The dependence of the surface energy of gold NPs on their size and shape was looked into by Holec et al [43] and of silver NPs by Martin et al [44]. Some light on the microscopic origin of gold NP anisotropic growth has been casted via molecular dynamics simulations [45].…”

Section: Introductionmentioning

confidence: 99%

Atomistic Insights into the Morphological Dynamics of Gold and Platinum Nanoparticles: MD simulations in Vacuum and Aqueous Media

Voyiatzis,

Valsami-Jones,

Afantitis

2024

Preprint

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The thermal response of gold and platinum spherical nanoparticles (NPs) upon cooling is studied through atomistic molecular dynamics simulations. The goal is to identify the morphological transformations occurring at the nanomaterials as well as to quantify their dependence on temperature, chemistry and NP size. For diameters smaller than 3 nm, the transition temperature from a melt / amorphous to a highly crystalline state varies considerably with NP size. For larger diameters, the transition temperature is almost temperature-independent, yet it differs considerably from the transition temperature of the respective bulk materials. The platinum NPs possess a higher level of crystallinity than the gold counterparts under the same conditions due to the stronger cohesive forces which drive the crystallization process. This observation is also supported by the simulated X-ray powder diffraction patterns of the nanomaterials. The larger NPs have a multifaceted crystal surface and their shape remains almost constant regardless of temperature variations. The smaller NPs have a smoother and more spherical surface while their shape varies greatly with temperature. By studying the variation of nano-descriptors commonly employed in QSAR models, a qualitative picture of the NPs toxicity and reactivity emerges: small / platinum NPs are likely more toxic than their large / gold counterparts. Due to the small size of the NPs considered, the observed structural modifications are challenging to be studied by experimental techniques. The present approach can be readily employed to study other metallic and metal oxide nanomaterials.

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“…Theoretical approach of MD simulation, in companionship with experimental methods, is significant in the characterization of metallic nanoparticles at atomic level [72]. The potential of silver nanoparticles in the field of medical sciences is known for centuries, and analyzed that the reactivity of nanoparticles can be influence by the structure and size variations and by controlling the size, toxicity profile of nanoparticles can be managed [79].…”

Section: Characterization Of Metallic Drug Nanoparticles By MD Simulationmentioning

confidence: 99%

Significance of MD Simulation in Pharmaceutical Sciences: A Review

Shakib¹

2021

AJBSR

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Experimental methods for the analysis and characterization of pharmaceutical product, drug or any chemical substance, either at research level or commercial, are always time consuming, costly and require laborious efforts. In-silico characterization by molecular dynamics simulation technique can be utilize to analyze the physicochemical characteristic of any molecular system of pharmaceutical drug rather than just molecular systems of proteins or biological molecules. MD simulation also enables us to observe and visualize the interactions within given molecular system at atomic level and sub atomic level. The interpretations of simulation run predict any desire parameter like stability, thermodynamics and other characteristic on the basis of different bonding and non-bonding energies involve within the molecular system of drug. In recent years, different in-silico methods used to analyze the antiviral resistant mutations and discovery, the molecular motions and stability profile of antiviral drugs. Furthermore these techniques could be more beneficial in the field of pharmaceutical sciences and could enhance the precision of analysis and characterization of drugs and overcome the drawbacks of time consuming experimental methods. By MD simulation, the molecular motion and interaction of drugs with its environment can be visualized as 3D models that can never be done by in-vitro characterization methods.

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Simulations of morphological transformation in silver nanoparticles as a tool for assessing their reactivity and potential toxicity

Cited by 9 publications

References 48 publications

Persistence and Recovery of ZIF-8 and ZIF-67 Phytotoxicity

Persistence and Recovery of ZIF-8 and ZIF-67 Phytotoxicity

Atomistic Insights into the Morphological Dynamics of Gold and Platinum Nanoparticles: MD simulations in Vacuum and Aqueous Media

Significance of MD Simulation in Pharmaceutical Sciences: A Review

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