Search results for "Computer Science Application"
showing 10 items of 3998 documents
Synthesis and Structural Characterization of Substituted 2-Phenacylbenzoxazoles
2013
1 H and 13C NMR spectra of eleven 2-phenacylbenzoxazoles (ketimine form) show that their CDCl3-solutions contains also (Z)-2-(benzo[d]oxazol-2-yl)-1-phenylethenols (enolimine form). Intramolecular hydrogen bonding in the latter tautomer was found to be significantly weaker than that one in respective (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines. Integrals of the 1 H NMR signals were used to evaluate the molar ratio of the tautomers. Strong electron-donating substituents were found to stabilize the ketimine tautomer. pKT (negative logarithm of the equilibrium constant, KT = [ketimine]/[enolimine]) was found to be linearly dependent on the Hammett substituent constant σ. The results of the MP2 ab…
Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a non-ligand-binding-p…
2014
We report the discovery of 1-benzyl-2-(3- fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole- 5-one as a novel non-ligand binding pocket (non-LBP) antagonist of the androgen receptor (AR) through the application of molecular topology techniques. This compound, validated through time-resolved fluorescence resonance energy transfer and fluorescence polarization biological assays, provides the basis for lead optimization and structure−activity relationship analysis of a new series of non-LBP AR antagonists. Induced-fit docking and molecular dynamics studies have been performed to establish a consistent hypothesis for the interaction of the new active molecule on the AR surface. Refereed/…
Synthesis and Characterization of New Bivalent Agents as Melatonin- and Histamine H3-Ligands
2014
Melatonin is an endogenous molecule involved in many pathophysiological processes. In addition to the control of circadian rhythms, its antioxidant and neuroprotective properties have been widely described. Thus far, different bivalent compounds composed by a melatonin molecule linked to another neuroprotective agent were synthesized and tested for their ability to block neurodegenerative processes in vitro and in vivo. To identify a novel class of potential neuroprotective compounds, we prepared a series of bivalent ligands, in which a prototypic melatonergic ligand is connected to an imidazole-based H3 receptor antagonist through a flexible linker. Four imidazolyl-alkyloxy-anilinoethylami…
13C-NMR Based Evaluation of the Electronic and Steric Interactions in Aromatic Amines
2005
Abstract: Chemical shifts of the para carbon atoms, δ(13C-4), in a series of aromatic amines were used to calculate the Ãp, ÃR and ÃOR substituent constants for different amino groups. 1-Pyrrolidino, N,N-di-n-butylamino and N,N-diethylamino groups were found to be the most strong electron-donors. ortho-Substitution decreases the donor properties of the amino group. The amino groups in 2,6-di-i-propylaniline and N,N-2,6-tetramethylaniline have very weak electron-donor properties. The nitrogen atom in benzoquinuclidine and N,N-dimethyl-2,6-di-i-propylaniline have an electron-acceptor character. The calculated substituent constants of the amino groups studied are consistent with the s…
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
2011
Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could be added at one end of (9,0) zigzag SWCNT in case of full functionalization. However, for (5,5) armchair SWCNT, the full functionalization was impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number of substituents at the carbon nanotube ri…
Realization of an Energetic Hub Based on a High-Performance Dish Stirling Plant
2018
In this work the realization of an energetic hub based on a high-performances dish Stirling system, at the DEIM of the University of Palermo, is presented. The realized system is the first top rated solar thermodynamic plant directly connected to the national electric grid. The connection permits the electricity injection into the grid and allows to access to national renewable energy incentives regime. The system realization was possible thanks to an international cooperation between the University of Palermo and the private company Horizon S.r.l., official partner of Ripasso Energy AB, owner of this technology. Initial data of the plant energy production and the foreseen improvements for …
Dynamic Demand and Mean-Field Games
2017
Within the realm of smart buildings and smart cities,\ud dynamic response management is playing an ever-increasing\ud role thus attracting the attention of scientists from different\ud disciplines. Dynamic demand response management involves a\ud set of operations aiming at decentralizing the control of loads\ud in large and complex power networks. Each single appliance\ud is fully responsive and readjusts its energy demand to the\ud overall network load. A main issue is related to mains frequency\ud oscillations resulting from an unbalance between supply and\ud demand. In a nutshell, this paper contributes to the topic by\ud equipping each signal consumer with strategic insight. In particu…
American Option Pricing and Exercising with Transaction Costs
2005
In this paper we examine the problem of finding the reservation option prices and corresponding exercise policies of American options in a market with proportional transaction costs using the utility based approach proposed by Davis and Zariphopoulou (1995). We present a model where the option holder has a constant absolute risk aversion. We discuss the numerical algorithm and propose a new characterization of the option holder's value function. We suggest original discretization schemes for computing reservation prices and exercise policies of American options. The discretization schemes are implemented for the cases of American put and call options. We present the study of the optimal tra…
BROWNIAN DYNAMICS SIMULATIONS WITHOUT GAUSSIAN RANDOM NUMBERS
1991
We point out that in a Brownian dynamics simulation it is justified to use arbitrary distribution functions of random numbers if the moments exhibit the correct limiting behavior prescribed by the Fokker-Planck equation. Our argument is supported by a simple analytical consideration and some numerical examples: We simulate the Wiener process, the Ornstein-Uhlenbeck process and the diffusion in a Φ4 potential, using both Gaussian and uniform random numbers. In these examples, the rate of convergence of the mean first exit time is found to be nearly identical for both types of random numbers.
Rapid prototyping for micro-engineering and microfluidic applications: Recycled pmma, a sustainable substrate material
2018
Poly(methylmethacrylate), PMMA, is one of the most commonly used thermoplastics for the manufacture of micromechanical and microfluidic devices, due to its optical transparency, rigid mechanical properties, low cost and good workability in conjunction with its rapid prototyping and mass manufacturing. Recent advances in the rapid-prototyping fields have allowed the production of precise features compatible with microfluidic structures and accelerated the conversion process from bench-side to mass market. For example, to address the need for fast design cycles using material compatible with mass manufacturing, we have developed an ultrafast prototyping technique for the manufacture of multil…