Search results for "Quantum"
showing 10 items of 9714 documents
All-sky search in early O3 LIGO data for continuous gravitational-wave signals from unknown neutron stars in binary systems
2021
Rapidly spinning neutron stars are promising sources of continuous gravitational waves. Detecting such a signal would allow probing of the physical properties of matter under extreme conditions. A significant fraction of the known pulsar population belongs to binary systems. Searching for unknown neutron stars in binary systems requires specialized algorithms to address unknown orbital frequency modulations. We present a search for continuous gravitational waves emitted by neutron stars in binary systems in early data from the third observing run of the Advanced LIGO and Advanced Virgo detectors using the semicoherent, GPU-accelerated, binaryskyhough pipeline. The search analyzes the most s…
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
2013
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation of glyceraldehyde 3-phosphate (G3P) in the presence of inorganic phosphate (Pi) and nicotinamide adenosine dinucleotide (NAD+). The catalytic mechanism used by GAPDH has been intensively investigated. However, the individual roles of Pi and the C3 phosphate of G3P (Ps) sites, as well as some residues such as His194 in the catalytic mechanism, remain unclear. In this study, we have employed Molecular Dynamics (MD) simulations within hybrid quantum mechanical/molecular …
Cluster and Periodic Calculations of the Ethene Protonation Reaction Catalyzed by theta-1 Zeolite: Influence of Method, Model Size, and Structural Co…
2001
The protonation of ethene by three different acid sites of theta-1 zeolite was theoretically studied to analyze the extent and relevance of the following aspects of heterogeneous catalysis: the local geometry of the Bronsted acid site in a particular zeolite, the size of the cluster used to model the catalyst, the degree of geometry relaxation around the active site, and the effects related to medium- and long-range interactions between the reaction site and its environment. It has been found that while the reaction energy is very sensitive to the local geometry of the site, the activation energy is mainly affected by the methodology used and by electrostatic effects on account of the carbo…
Three New Medicagenic Acid Saponins from Polygala micranthaGuill. & Perr.
2011
Three new medicagenic acid saponins, micranthosides A–C (1–3), were isolated from the roots of Polygala micranthaGuill. & Perr., along with six known presenegenin saponins. Their structures were elucidated on the basis of extensive 1D- and 2D-NMR experiments (1H, 13C, DEPT, COSY, TOCSY, NOESY, HSQC, and HMBC) and mass spectrometry as 3-O-β-D-glucopyranosylmedicagenic acid 28-[O-β-D-galactopyranosyl-(14)-O-β-D-xylopyranosyl-(14)-O-α-L-rhamnopyranosyl-(12)-β-D-fucopyranosyl] ester (1), 3-O-β-D-glucopyranosylmedicagenic acid 28-[O-6-O-acetyl-β-D-galactopyranosyl-(14)-O-β-D-xylopyranosyl-(14)-O-α-L-rhamnopyranosyl-(12)-β-D-fucopyranosyl] ester (2), and 3-O-{O-β-D-glucopyranosyl-(13)-O-[β-D-gluc…
Theoretical studies of HIV-1 reverse transcriptase inhibition
2012
Computational methods for accurately calculating the binding affinity of a ligand for a protein play a pivotal role in rational drug design. We herein present a theoretical study of the binding of five different ligands to one of the proteins responsible for the human immunodeficiency virus type 1 (HIV-1) cycle replication; the HIV-1 reverse transcriptase (RT). Two types of approaches are used based on molecular dynamics (MD) simulations within hybrid QM/MM potentials: the alchemical free energy perturbation method, FEP, and the pathway method, in which the ligand is physically pulled away from the binding site, thus rendering a potential of mean force (PMF) for the binding process. Our com…
Computational Modeling of Biological Systems: The LDH Story
2010
Lactate dehydrogenases, LDH, catalyzed reaction has been used in this chapter as a conductor wire to present the evolution and difficulties on computing methods to model chemical reactions in enzymes, since the early calculations based at semiempirical level carried out in gas phase to the recent sophisticated simulations based on hybrid Quantum Mechanical/Molecular Mechanics Dynamics (QM/MM MD) schemes. LDH catalyzes the reversible transformation of pyruvate into lactate. The chemical step consists in a hydride and a proton transfer from the cofactor (NADH) and a protonated histidine (His195), respectively. This fact has generated a lot of controversy about the timing of both transfers in …
The bromine nuclear quadrupole moment revisited
2013
For the bromine atom and the hydrogen bromide molecule, we report results for the electric-field gradient at the bromine nucleus based on quantum-chemical calculations. Highly accurate values are obtained by using coupled-cluster methods for the treatment of electron correlation, by minimising remaining basis-set effects through the use of large atomic-orbital sets, and by taking into account relativistic effects. For hydrogen bromide, zero-point vibrational corrections are considered as well. The obtained results for the bromine electric-field gradients are used to derive values for the Br-79 quadrupole moment: 308.1 and 309.3 mb based on data for the bromine atom and hydrogen bromide, res…
Quantum wells within quantum dots, a CdS/HgS nanoheterostructure with global and local confinement
1998
Semiconductor nanocrystals prepared by methods of wet chemistry are similar to MBE grown quantum dots where the mobility of the charge carriers is reduced to zero dimensionality. In this paper we summarize the physics of a unique system in which the charge carriers are locally confined within a heterogeneous quantum dot. With high resolution electron microscopy we will show that epitaxial growth ot atomic layer precision is possible by methods of solution chemistry leading to CdS quantum dots with embedded HgS quantum wells (QDQWs). The photophysics of this system is investigated by time-correlated single photon counting, transient differential absorption and fluorescence line narrowing spe…
Photokinetic examination of (Z,E,E)-4,4′-distyrylazobenzene
1995
Abstract 4,4′-Distyrylazobenzenes demonstrate a photokinetic equilibrium and a superimposed thermal backward reaction in which the absorption coefficient of one of the partners in the equilibrium is principally unknown. Using the dependence of the photostationary state on the irradiation intensity, the photochemical quantum yields ϕ 1 A and ϕ 2 B were determined, as well as the thermal rate constant k , as a function of the irradiation and observation wavelengths. Experimental difficulties and the wavelength dependence of ϕ 1 A and ϕ 2 B are discussed.
Co-adsorption processes, kinetics and quantum mechanical modelling of nanofilm semiconductor gas sensors
2010
A quantum mechanical model of co-adsorption on semiconductor surfaces is developed and successfully adopted towards exposure to several gases. It is related to nanofilms and thus allows the application of electric fields altering the electronic surface properties of adsorption centres (electro-adsorptive effect, EAE). The model is matched against experimental data with O 2 , NO 2 and CO measurements under the hypothesis of no direct interaction among the species. However the sequence of adsorption plays an important role where the adsorption of one gas species is opening up other sites that are filled by another sort of impinging molecules. Quantum mechanical modelling of co-adsorption: (a)…