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91.
Nicholas F. Chilton Russell P. Anderson Lincoln D. Turner Alessandro Soncini Keith S. Murray 《Journal of computational chemistry》2013,34(13):1164-1175
A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d‐block and f‐block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well‐known program MAGPACK, limited only by available hardware. © 2013 Wiley Periodicals, Inc. 相似文献
92.
Fortunati Alessandro Bacigalupo Andrea Lepidi Marco Arena Andrea Lacarbonara Walter 《Nonlinear dynamics》2022,108(2):765-787
Nonlinear Dynamics - The cellular microstructure of periodic architected materials can be enriched by local intracellular mechanisms providing innovative distributed functionalities. Specifically,... 相似文献
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Alessandro Vergara 《Macromolecular theory and simulations》2016,25(5):497-501
The possibility to extract velocity correlation quantities from fluctuation thermodynamic properties is explored in the case of macromolecule–solvent mixtures. Indeed, Kirkwood–Buff integrals, Gij, together with self‐diffusion and viscosity data can provide an approximation for distinct diffusion coefficients (DDCs), Ddij. Herein, Ddij for binary polyethyleneglycol (PEG)(i)–water(0) systems is calculated. These systems show positive values of Ddii coefficients, indicating strong PEG–PEG interaction, and providing marker of water mediated PEG–PEG networks. The efficiency of several standard DDCs present in literature for Ddij analysis is compared, summarizing the usefulness of each one, depending on the nonideality degree.
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Annalisa Maruca Roberta Rocca Raffaella Catalano Francesco Mesiti Giosu Costa Delia Lanzillotta Alessandro Salatino Francesco Ortuso Francesco Trapasso Stefano Alcaro Anna Artese 《Molecules (Basel, Switzerland)》2020,25(23)
Mushrooms can be considered a valuable source of natural bioactive compounds with potential polypharmacological effects due to their proven antimicrobial, antiviral, antitumor, and antioxidant activities. In order to identify new potential anticancer compounds, an in-house chemical database of molecules extracted from both edible and non-edible fungal species was employed in a virtual screening against the isoform 7 of the Histone deacetylase (HDAC). This target is known to be implicated in different cancer processes, and in particular in both breast and ovarian tumors. In this work, we proposed the ibotenic acid as lead compound for the development of novel HDAC7 inhibitors, due to its antiproliferative activity in human breast cancer cells (MCF-7). These promising results represent the starting point for the discovery and the optimization of new HDAC7 inhibitors and highlight the interesting opportunity to apply the “drug repositioning” paradigm also to natural compounds deriving from mushrooms. 相似文献
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Elisa Roda Fabrizio De Luca Carlo Alessandro Locatelli Daniela Ratto Carmine Di Iorio Elena Savino Maria Grazia Bottone Paola Rossi 《Molecules (Basel, Switzerland)》2020,25(22)
Bioactive metabolites isolated from medicinal mushrooms (MM) used as supportive treatment in conventional oncology have recently gained interest. Acting as anticancer agents, they interfere with tumor cells and microenvironment (TME), disturbing cancer development/progression. Nonetheless, their action mechanisms still need to be elucidated. Recently, using a 4T1 triple-negative mouse BC model, we demonstrated that supplementation with Micotherapy U-Care, a MM blend, produced a striking reduction of lung metastases density/number, paralleled by decreased inflammation and oxidative stress both in TME and metastases, together with QoL amelioration. We hypothesized that these effects could be due to either a direct anticancer effect and/or to a secondary/indirect impact of Micotherapy U-Care on systemic inflammation/immunomodulation. To address this question, we presently focused on apoptosis/proliferation, investigating specific molecules, i.e., PARP1, p53, BAX, Bcl2, and PCNA, whose critical role in BC is well recognized. We revealed that Micotherapy U-Care is effective to influence balance between cell death and proliferation, which appeared strictly interconnected and inversely related (p53/Bax vs. Bcl2/PARP1/PCNA expression trends). MM blend displayed a direct effect, with different efficacy extent on cancer cells and TME, forcing tumor cells to apoptosis. Yet again, this study supports the potential of MM extracts, as adjuvant supplement in the TNBC management. 相似文献