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Sep 8, 2020

LATEST World News, Sep 08, 2020

Amazon's Bezos tops Forbes richest list, pandemic knocks ...

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8 hours ago - Amazon's Bezos tops Forbes richest list, pandemic knocks Trump lower. Sheila Dang and Catherine Koppel. Reuters September 8, 2020 ... U.S. President Donald Trump's ranking dropped as the coronavirus pandemic slammed his office buildings ... Pakistan seeking relief from $5.8B fine over mining lease.

Dopamine-decorated TiO2 nanoparticles in water: a QM/MM vs an MM description, Sep 08, 2020

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Abstract

Nanoparticles functionalization is a modern strategy in nanotechnology to build up devices for several applications. Modelling fully decorated metal oxide nanoparticles of realistic size (few nanometers) in an aqueous environment is a challenging task. In this work we present a case study, relevant for solar-light exploitation and for biomedical applications, i.e. a dopamine-functionalized TiO2 nanoparticle (1700 atoms) in bulk water, for which we have performed an extensive comparative investigation with both MM and QM/MM approaches of the structural properties and of the conformational dynamics. We have used a combined multi-scale protocol for a more efficient exploration of the complex conformational space. On the basis of the results of this study and of some QM and experimental data, we have defined strengths and limitations of the existing force field parameters. Our findings will be useful for an

4D Multimodal Nanomedicines Made of Non-Equilibrium Au-Fe Alloy Nanoparticles, Sep 08, 2020

Go to Volume 0, Issue ja

Abstract

Several examples of nanosized therapeutic and imaging agents have been proposed to date, yet for most of them there is a low chance of clinical translation due to long-term in vivo retention and toxicity risks. The realization of nano-agents that can be removed from the body after use remains thus a great challenge. Here, we demonstrate that non-equilibrium gold-iron alloys behave as shape-morphing nanocrystals with the properties of self-degradable multifunctional nanomedicines. DFT calculations combined with mixing enthalpy-weighted alloying simulations predict that Au-Fe solid solutions can exhibit self-degradation in aqueous environment if the Fe content exceeds a threshold that depends upon element topology in the nanocrystals. Exploiting a laser-assisted synthesis route, we experimentally confirm that non-equilibrium Au-Fe nanoalloys have a 4D behavior, that is the ability to change shape, size and structure over time, becoming ultrasmall Au-rich nanocrystals. In vivo tests