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1.
Adaptive resolution simulations for classical systems are currently made within a reasonably consistent theoretical framework. Recently we have extended this approach to the quantum-classical coupling by mapping the quantum nature of an atom onto a classical polymer ring representation within the path integral approach [Poma & Delle Site, Phys. Rev. Lett., 2010, 104, 250201]. In this way the process of interfacing adaptively a quantum representation to a classical one corresponds to the problem of interfacing two regions with a different number of effective "classical" degrees of freedom; thus the classical formulation of the adaptive algorithm applies straightforwardly to the quantum-classical problem. In this work we show the robustness of such an approach for a liquid of para-hydrogen at low temperature. This system represents a highly challenging conceptual and technical test for the adaptive approach due to the extreme thermodynamical conditions where quantum effects play a central role. 相似文献
2.
Bedregal Patricia S. Ubillus Marco S. Poma Víctor R. Cohen Isaac M. 《Journal of Radioanalytical and Nuclear Chemistry》2018,315(3):695-701
Journal of Radioanalytical and Nuclear Chemistry - The methodology adopted at the Laboratory of Analytical Techniques of Instituto Peruano de Energía Nuclear for preparation of monitors and... 相似文献
3.
Malitesta C Mazzotta E Picca RA Poma A Chianella I Piletsky SA 《Analytical and bioanalytical chemistry》2012,402(5):1827-1846
This review highlights the importance of coupling molecular imprinting technology with methodology based on electrochemical
techniques for the development of advanced sensing devices. In recent years, growing interest in molecularly imprinted polymers
(MIPs) in the preparation of recognition elements has led researchers to design novel formats for improvement of MIP sensors.
Among possible approaches proposed in the literature on this topic, we will focus on the electrosynthesis of MIPs and on less
common hybrid technology (e.g. based on electrochemistry and classical MIPs, or nanotechnology). Starting from the early work
reported in this field, an overview of the most innovative and successful examples will be reviewed. 相似文献
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Yunqing Zhu Alessandro Poma Loris Rizzello Virginia M. Gouveia Lorena Ruiz‐Perez Giuseppe Battaglia Charlotte K. Williams 《Angewandte Chemie (International ed. in English)》2019,58(14):4581-4586
The synthesis and aqueous self‐assembly of a new class of amphiphilic aliphatic polyesters are presented. These AB block polyesters comprise polycaprolactone (hydrophobe) and an alternating polyester from succinic acid and an ether‐substituted epoxide (hydrophile). They self‐assemble into biodegradable polymersomes capable of entering cells. Their degradation products are bioactive, giving rise to differentiated cellular responses inducing stromal cell proliferation and macrophage apoptosis. Both effects emerge only when the copolymers enter cells as polymersomes and their magnitudes are size dependent. 相似文献
6.
Nicholas W. Turner Heli Bramhmbhatt Monika Szabo-Vezse Alessandro Poma Raymond Coker Sergey A. Piletsky 《Analytica chimica acta》2015
Mycotoxins are a problematic and toxic group of small organic molecules that are produced as secondary metabolites by several fungal species that colonise crops. They lead to contamination at both the field and postharvest stages of food production with a considerable range of foodstuffs affected, from coffee and cereals, to dried fruit and spices. With wide ranging structural diversity of mycotoxins, severe toxic effects caused by these molecules and their high chemical stability the requirement for robust and effective detection methods is clear. 相似文献
7.
F Magni L Monti P Brambilla R Poma G Pozza M Galli Kienle 《Journal of chromatography. A》1992,573(1):127-131
An improved method for the evaluation of glucose turnover rate in humans, using a prime-continuous infusion of [6,6-2H2]glucose, was developed. Deproteinization of plasma and conversion of glucose into the aldononitrile pentaacetate derivative are the only sample manipulations required prior to the gas chromatographic-mass spectrometric analysis. In six normal adults (prime = 5 mg kg-1; continuous infusion = 0.05 mg kg-1 min-1) the hepatic glucose output calculated at steady state by the procedure described here was 2.1 +/- 0.2 mg kg-1 min-1, the isotopic enrichment being determined with a coefficient of variation of ca. 2%. In six additional subjects, with half of the above-mentioned doses of labelled glucose, the mean hepatic glucose output was exactly the same (3.2% coefficient of variation for the isotopic enrichment measurement). The method described allows the hepatic glucose output to be precisely determined with savings both of time and of labelled glucose. 相似文献
8.
High resolution data from all-atom molecular simulations is used to parameterize a Martini 3 coarse-grained (CG) model of cellulose I allomorphs and cellulose type-II fibrils. In this case, elementary molecules are represented by four effective beads centred in the positions of O2, O3, C6, and O6 atoms in the D-glucose cellulose subunit. Non-bonded interactions between CG beads are tuned according to a low statistical criterion of structural deviation using the Martini 3 type of interactions and are capable of being indistinguishable for all studied cases. To maintain the crystalline structure of each single cellulose chain in the microfibrils, elastic potentials are employed to retain the ribbon-like structure in each chain. We find that our model is capable of describing different fibril-twist angles associated with each type of cellulose fibril in close agreement with atomistic simulation. Furthermore, our CG model poses a very small deviation from the native-like structure, making it appropriate to capture large conformational changes such as those that occur during the self-assembly process. We expect to provide a computational model suitable for several new applications such as cellulose self-assembly in different aqueous solutions and the thermal treatment of fibrils of great importance in bioindustrial applications. 相似文献
9.
Manuela Labbozzetta Paola Poma Chiara Occhipinti Maurizio Sajeva Monica Notarbartolo 《Molecules (Basel, Switzerland)》2022,27(13)
It was previously shown that the antitumor and cytotoxic activity of the essential oil (EO) extracted from the aerial parts of Glandora rosmarinifolia appears to involve a pro-oxidant mechanism in hepatocellular carcinoma (HCC) and in triple-negative breast cancer (TNBC) cell lines. Its most abundant compound is a hydroxy-methyl-naphthoquinone isomer. Important pharmacological activities, such as antitumor, antibacterial, antifungal, antiviral and antiparasitic activities, are attributed to naphthoquinones, probably due to their pro-oxidant or electrophilic potential; for some naphthoquinones, a mechanism of action of topoisomerase inhibition has been reported, in which they appear to act both as catalytic inhibitors and as topoisomerase II poisons. Our aim was to evaluate the cytotoxic activity of the essential oil on an acute myeloid leukemia cell line HL-60 and on its multidrug-resistant (MDR) variant HL-60R and verify its ability to interfere with topoisomerase II activity. MTS assay showed that G. rosmarinifolia EO induced a decrease in tumor cell viability equivalent in the two cell lines; this antitumor effect could depend on the pro-oxidant activity of EO in both cell lines. Furthermore, G. rosmarinifolia EO reduced the activity of Topo II in the nuclear extracts of HL-60 and HL-60R cells, as inferred from the inability to convert the kinetoplast DNA into the decatenated form and then not inducing linear kDNA. Confirming this result, flow cytometric analysis proved that EO induced a G0-G1 phase arrest, with cell reduction in the S-phase. In addition, the combination of EO with etoposide showed a good potentiation effect in terms of cytotoxicity in both cell lines. Our results highlight the antitumor activity of EO in the HL-60 cell line and its MDR variant with a peculiar mechanism as a Topo II modulator. Unlike etoposide, EO does not cause stabilization of a covalent Topo II-DNA intermediate but acts as a catalytic inhibitor. These data make G. rosmarinifolia EO a potential anticancer drug candidate due to its cytotoxic action, which is not affected by multidrug resistance. 相似文献
10.
Flavia Poma 《Monatshefte für Mathematik》2013,169(1):33-50
We compute étale cohomology groups $H_{\acute{\mathrm{e}}\mathrm{t}}^r(X, \mathbb G _m)$ in several cases, where $X$ is a connected smooth tame Deligne–Mumford stack of dimension $1$ over an algebraically closed field. We have complete results for orbicurves (and, more generally, for twisted nodal curves) and in the case all stabilizers are cyclic; we give partial results and examples in the general case. In particular, we show that if the stabilizers are abelian then $H_{\acute{\mathrm{e}}\mathrm{t}}^2(X, \mathbb{G }_m)$ does not depend on $X$ but only on the underlying orbicurve $Y$ and on the generic stabilizer. We show with two examples that, in general, the higher cohomology groups $H_{\acute{\mathrm{e}}\mathrm{t}}^r(X, \mathbb{G }_m)$ cannot be computed knowing only the base of the gerbe $X \rightarrow Y$ and the banding group. 相似文献