Search results for " Binding energy"

Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning.

2021

Coronavirus disease 2019 (COVID-19) is a major threat worldwide due to its fast spreading. As yet, there are no established drugs available. Speeding up drug discovery is urgently required. We applied a workflow of combined in silico methods (virtual drug screening, molecular docking and supervised machine learning algorithms) to identify novel drug candidates against COVID-19. We constructed chemical libraries consisting of FDA-approved drugs for drug repositioning and of natural compound datasets from literature mining and the ZINC database to select compounds interacting with SARS-CoV-2 target proteins (spike protein, nucleocapsid protein, and 2′-o-ribose methyltransferase). Supported by…

Polyoxypregnanes as safe, potent, and specific ABCB1-inhibitory pro-drugs to overcome multidrug resistance in cancer chemotherapy in vitro and in vivo

2021

Multidrug resistance (MDR) mediated by ATP binding cassette subfamily B member 1 (ABCB1) is significantly hindering effective cancer chemotherapy. However, currently, no ABCB1-inhibitory drugs have been approved to treat MDR cancer clinically, mainly due to the inhibitor specificity, toxicity, and drug interactions. Here, we reported that three polyoxypregnanes (POPs) as the most abundant constituents of Marsdenia tenacissima (M. tenacissima) were novel ABCB1-modulatory pro-drugs, which underwent intestinal microbiota-mediated biotransformation in vivo to generate active metabolites. The metabolites at non-toxic concentrations restored chemosensitivity in ABCB1-overexpressing cancer cells v…

Ion traps in nuclear physics : recent results and achievements

2016

Ion traps offer a way to determine nuclear binding energies through atomic mass measurements with a high accuracy and they are routinely used to provide isotopically or even isomerically pure beams of short-living ions for post-trap decay spectroscopy experiments. In this review, different ion-trapping techniques and progresses in recent nuclear physics experiments employing low-energy ion traps are discussed. The main focus in this review is on the benefit of recent high accuracy mass measurements to solve some key problems in physics related to nuclear structure, nuclear astrophysics as well as neutrinos. Also, several cases of decay spectroscopy experiments utilizing trap-purified ion sa…

Experimental Observation of Strong Exciton Effects in Graphene Nanoribbons

2019

Graphene nanoribbons (GNRs) with atomically precise width and edge structures are a promising class of nanomaterials for optoelectronics, thanks to their semiconducting nature and high mobility of charge carriers. Understanding the fundamental static optical properties and ultrafast dynamics of charge carrier generation in GNRs is essential for optoelectronic applications. Combining THz spectroscopy and theoretical calculations, we report a strong exciton effect with binding energy up to 700 meV in liquid-phase-dispersed GNRs with a width of 1.7 nm and an optical bandgap of 1.6 eV, illustrating the intrinsically strong Coulomb interactions between photogenerated electrons and holes. By trac…

Precision mass measurements of neutron-rich nuclei between N=50 and 82

2012

Our knowledge of binding energies of neutron-rich nuclei has experienced a major revision during the last five years due to the introduction of Penning-trap based mass measurements. New mass values for nearly 300 nuclides produced in fission with uncertainties of 10 keV or less have become available. The data produced at three Penning trap facilities at Jyvaskyla, CERN-ISOLDE and Argonne cover all isotopic chains from Ni to Pr, except iodine. In this talk some of this data is reviewed and applied using the mass differentials such as two-neutron binding energy and odd-even staggering to probe their sensitivity on changes in nuclear structure and on the strength of the N=82 shell gap and asso…

Impact of the surface energy coefficient on the deformation properties of atomic nuclei as predicted by Skyrme energy density functionals

2018

Background: In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena are related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding energy with deformation. The two most important contributions to the deformation energy have their origin in shell effects that are correlated to the spectrum of single-particle states, and the deformability of nuclear matter, that can be characterized by a model-dependent surface energy coefficient asurf. Purpose: With the goal of improving the global performance of nuclear EDFs through the fine-tuning of their deformation properties, the purpose …

Muonic Isotope Shifts in the Even Fe Nuclei

1975

Extending Penning trap mass measurements with SHIPTRAP to the heaviest elements

2013

Penning-trap mass spectrometry of radionuclides provides accurate mass values and absolute binding energies. Such mass measurements are sensitive indicators of the nuclear structure evolution far away from stability. Recently, direct mass measurements have been extended to the heavy elements nobelium (Z=102) and lawrencium (Z=103) with the Penning-trap mass spectrometer SHIPTRAP. The results probe nuclear shell effects at N=152. New developments will pave the way to access even heavier nuclides.

Growth and optical characterization of indirect-gap AlxGa1−xAs alloys

1999

Nonintentionally doped AlxGa1−xAs layers with 0.38 x 0.84 were grown on (100) GaAs substrates by liquid phase epitaxy (LPE) under near-equilibrium conditions. The crystalline quality of the samples was studied by photoluminescence at 2 K and room temperature Raman spectroscopy. The peculiar behavior in the photoluminescence intensities of the indirect bound exciton line and the donor–acceptor pair transition is explained from the evolution of the silicon donor binding energy according to the aluminum composition. It was also possible to observe the excitonic transition corresponding to the AlxGa1−xAs/GaAs interface, despite the disorder and other factors which are normally involved when gro…

On the lower bound on the exchange-correlation energy in two dimensions

2010

We study the properties of the lower bound on the exchange-correlation energy in two dimensions. First we review the derivation of the bound and show how it can be written in a simple density-functional form. This form allows an explicit determination of the prefactor of the bound and testing its tightness. Next we focus on finite two-dimensional systems and examine how their distance from the bound depends on the system geometry. The results for the high-density limit suggest that a finite system that comes as close as possible to the ultimate bound on the exchange-correlation energy has circular geometry and a weak confining potential with a negative curvature. Fil: Räsänen, Esa. Universi…