排序方式: 共有34条查询结果,搜索用时 15 毫秒
1.
Weber Jeffrey K. Morrone Joseph A. Bagchi Sugato Pabon Jan D. Estrada Kang Seung-gu Zhang Leili Cornell Wendy D. 《Journal of computer-aided molecular design》2022,36(5):391-404
Journal of Computer-Aided Molecular Design - We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first... 相似文献
2.
Xilin Peng Augusto Morrone Konstantin Nikolaev Mark Kief Mark Ostrowski 《Journal of magnetism and magnetic materials》2009,321(18):2902-2910
In this paper, we investigated the effect of background base pressure, wafer-transferring time between process modules, and stack layer material selection on the current-in-plane giant magneto-resistive (CIP-GMR) interface properties and the resulted CIP-GMR performance. Experimental results showed that seed layer/AFM interface, AFM/pinned layer (PL) interface, pinned layer/Ru interface, and reference layer (RL)/Cu spacer interface are among the most critical ones for a CIP-GMR device. By reducing the background impurity level (water moisture and oxygen), optimizing the wafer process flow sequence, and careful stack-layer material selection, such critical interfaces in a CIP-GMR device can be preserved. Consequently, a much robust GMR performance control can be achieved. 相似文献
3.
Fernanda Bueno Morrone Pedro Vargas Liliana Rockenbach Thamiris Becker Scheffel 《Molecules (Basel, Switzerland)》2021,26(20)
Gliomas are the most common malignant brain tumors in adults, characterized by a high proliferation and invasion. The tumor microenvironment is rich in growth-promoting signals and immunomodulatory pathways, which increase the tumor’s aggressiveness. In response to hypoxia and glioma therapy, the amounts of adenosine triphosphate (ATP) and adenosine diphosphate (ADP) strongly increase in the extracellular space, and the purinergic signaling is triggered by nucleotides’ interaction in P2 receptors. Several cell types are present in the tumor microenvironment and can facilitate tumor growth. In fact, tumor cells can activate platelets by the ADP-P2Y12 engagement, which plays an essential role in the cancer context, protecting tumors from the immune attack and providing molecules that contribute to the growth and maintenance of a rich environment to sustain the protumor cycle. Besides platelets, the P2Y12 receptor is expressed by some tumors, such as renal carcinoma, colon carcinoma, and gliomas, being related to tumor progression. In this context, this review aims to depict the glioma microenvironment, focusing on the relationship between platelets and tumor malignancy. 相似文献
4.
Monti S Manet I Manoli F Morrone R Nicolosi G Sortino S 《Photochemistry and photobiology》2006,82(1):13-19
The photodegradation of the S(+)- and R(-)-ketoprofen (KP) enantiomers in the bovine serum albumin matrix was studied by steady-state photolysis with the use of lambda(irr) > 320 nm and transient absorption spectroscopy with lambda(exc) = 355 nm, at 1/1 and 2/1 KP/BSA molar ratios. R(-)-KP was found to be more labile than S(+). Triplet ketoprofen species were evidenced with lifetimes of 400 ns for S(+) and 600 ns for R(-)-KP. Further longer-lived transients with lifetimes of 2.6 and 6.0 mus for S(+) and R(-), respectively, were detected. On the basis of the binding constants of the drug enantiomers to the two main binding sites of the protein, obtained from circular dichroism experiments, the individual disappearance quantum yields of the 1:1 and 2:1 diastereomeric KP:BSA complexes could be estimated. The photoreactivity in the BSA matrix was rationalized on the basis of diastereoselective photodecarboxylation in the two main protein sites. 相似文献
5.
Nicola D’Antona Raffaele Morrone Paolo Bovicelli Giovanni Gambera David Kubáč Ludmila Martínková 《Tetrahedron: Asymmetry》2010,21(20):2448-2454
A new route to synthesize cyclophellitol and epi-cyclophellitol from racemic starting materials in enantiopure forms has been developed. The synthesis involves a multi-enzymatic biotransformation pathway of the novel cyano-cyclitol (1R,4S,5R,6R)/(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-enecarbonitrile by a cooperative use of lipase, nitrile hydratase, and amidase. 相似文献
6.
Ab initio molecular dynamics simulations are employed to study the structural and proton transport properties of methanol-water mixtures. Structural characteristics analyzed at two different methanol mole fractions (X(M) = 0.25 and X(M) = 0.5) reveal enhanced structuring of water as the methanol mole fraction increases in agreement with recent neutron diffraction experiments. The simulations reveal the existence of separate hydrogen-bonded water and methanol networks, also in agreement with the neutron diffraction data. The addition of a single proton to the X(M) = 0.5 mixture leads to an anomalous structural or Grotthuss-type diffusion mechanism of the charge defect in which water-to-water, methanol-to-water, and water-to-methanol proton transfer reactions play the dominant role with methanol-to-methanol transfers being much less significant. Unlike in bulk water, where coordination number fluctuations drive the proton transport process, suppression of the coordination number of waters in the first solvation shell of the defect diminish the importance of coordination number fluctuations as a driving force in the structural diffusion process. The charge defect is found to reside preferentially at the interface between water and methanol networks. The length of the ab initio molecular dynamics run (approximately 120 ps), allowed the diffusion constant of the charge defect to be computed, yielding a value of D = 4.2 x 10(-5) cm2/s when deuterium masses are assigned to all protons in the system. The relation of this value to excess proton diffusion in bulk water is discussed. Finally, a kinetic theory is introduced to identify the relevant time scales in the proton transfer/transport process. 相似文献
7.
New N,N '-bis(4-((4-alkoxybenzoyl)oxy)phenyl)-1,4-diaza-1,3-butadiene (L) ligands, obtained by condensation of 4-((alkoxybenzoyl)oxy)anilines and glyoxal, were complexed to different [ReX(CO)(3)] fragments to give the complexes [ReX(L)(CO)(3)] (X = Cl, Br, I) and [Re(CF(3)SO(3))(L)(CO)(3)].THF. The chloro and bromo complexes were obtained by direct reaction of the ligands with [ReX(CO)(5)] (X = Cl, Br), while the iodo and triflato derivatives were obtained via metathesis of the chloro or bromo precursors with potassium iodide or silver triflate respectively. The liquid-crystalline behavior of the ligands and the related rhenium complexes has been studied by means of optical microscopy, differential scanning calorimetry, and small angle X-ray diffraction. Nematic and smectic C phases were observed when the coordinated counteranions were Cl, Br, and I, respectively; the triflato derivatives were not mesomorphic. 相似文献
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Damiana Scuteri Laura Rombol Takafumi Hayashi Chizuko Watanabe Shinobu Sakurada Kengo Hamamura Tsukasa Sakurada Paolo Tonin Giacinto Bagetta Luigi A. Morrone Maria Tiziana Corasaniti 《Molecules (Basel, Switzerland)》2022,27(15)
Chronic pain is one of the most common causes of the need for clinical evaluation, acquiring more importance in the elderly with cognitive impairment. Reduced self-reporting capabilities cause unrelieved pain contributing to the development of agitation. Safe and effective pain treatment can afford the management of agitation without the serious increase in death risk associated with neuroleptics. To this aim, the essential oil of bergamot (BEO), proven by rigorous evidence to have strong preclinical anti-nociceptive and anti-allodynic properties, has been engineered (NanoBEO, patent EP 4003294) to allow randomized, double-blind, placebo-controlled trials (BRAINAID, ). The present study: (1) assesses the analgesic effects of a single therapeutic dose of NanoBEO, as supplied by an airless dispenser for clinical translation, in models of inflammatory, neuropathic, and sensitization types of pain relevant to clinic; (2) provides a dose–response analysis of the efficacy of NanoBEO on scratching behavior, a typical behavioral disturbance occurring in dementia. A single therapeutic dose of NanoBEO confirms efficacy following thirty minutes pre-treatment with capsaicin and on the central sensitization phase induced by formalin. Moreover, it has an ID50 of 0.6312 mg and it is efficacious on static and dynamic mechanical allodynia. Altogether, the gathered results strengthen the potential of NanoBEO for clinical management of pain and agitation. NCT04321889相似文献
10.
Morrone Terry 《IEEE transactions on plasma science. IEEE Nuclear and Plasma Sciences Society》1974,2(3):160-173
The magnitudes of the harmonic fields which are generated when an alternating electric field is applied to a plasma are calculated. The plasma has a density gradient and is immersed in a uniform static magnetic field. The harmonics are very strongly excited near the upper hybrid frequency. A fluid theory is employed to describe the highly non linear behavior near resonance and a kinetic theory is used to find the effect of a finite temperature. It is found that kinetic effects are important if the radius of gyration is comparable in size to the scale length. 相似文献