Search results for "Single"
showing 10 items of 4920 documents
Single-molecule FRET studies of counterion effects on the free energy landscape of human mitochondrial lysine tRNA.
2011
The folding energy landscape of RNA is greatly affected by interactions between the RNA and counterions that neutralize the backbone negative charges and may also participate in tertiary contacts. Valence, size, coordination number, and electron shell structure can all contribute to the energetic stabilization of specific RNA conformations. Using single-molecule fluorescence resonance energy transfer (smFRET), we have examined the folding properties of the RNA transcript of human mitochondrial tRNA(Lys), which possesses two different folded states in addition to the unfolded one under conditions of thermodynamic equilibrium. We have quantitatively analyzed the degree of RNA tertiary structu…
Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers
2008
Based on CASPT2 results, the present contribution establishes for the first time that cytosine photodimer formation (CC) is mediated along the triplet and singlet manifold by a singlet-triplet crossing, (T1/S0)X, and by a conical intersection, (S1/S0)CI, respectively. The former can be accessed in a barrierless way from a great variety of photochemical avenues and exhibits a covalent single bond between the ethene C6-C6' carbon atoms of each monomer. The efficiency of the stepwise triplet mechanism, however, would be modulated by the effectiveness of the intersystem crossing mechanism. The results provide the grounds for the understanding of the potential photogenotoxicity of endogenous and…
Singlet-Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces.
2010
The present study provides new insight into the intrinsic mechanisms for the population of the triplet manifold in DNA nucleobases by determining, at the multiconfigurational CASSCF/CASPT2 level, the singlet-triplet states crossing regions and the main decay paths for their lowest singlet and triplet states after near-UV irradiation. The studied singlet-triplet interacting regions are accessible along the minimum energy path of the initially populated singlet bright (1)ππ* state. In particular, all five natural DNA/RNA nucleobases have, at the end of the main minimum energy path and near a conical intersection of the ground and (1)ππ* states, a low-energy, easily accessible, singlet-triplet…
Periodic orbits of single neuron models with internal decay rate 0 < β ≤ 1
2013
In this paper we consider a discrete dynamical system x n+1=βx n – g(x n ), n=0,1,..., arising as a discrete-time network of a single neuron, where 0 < β ≤ 1 is an internal decay rate, g is a signal function. A great deal of work has been done when the signal function is a sigmoid function. However, a signal function of McCulloch-Pitts nonlinearity described with a piecewise constant function is also useful in the modelling of neural networks. We investigate a more complicated step signal function (function that is similar to the sigmoid function) and we will prove some results about the periodicity of solutions of the considered difference equation. These results show the complexity of …
QSAR multi-target in drug discovery: a review.
2013
The main purpose of the present review is to summarize the most significant works up to date in the field of multi-target QSAR (mt-QSAR), in order to emphasize the importance that this technique has acquired over the last decade. Unlike traditional QSAR techniques, mt-QSAR permits to calculate the probability of activity of a given compound against different biological or pharmacological targets. In simple terms, a single equation for multiple outputs. To emphasize more the importance of the mt-QSAR in the field of drug discovery, we also present a novel mt-QSAR model, made on purpose by our research group, for the prediction of the susceptibility of Gram + and Gram - anaerobic bacteria.
Génération et interfaçage de lumière à photon unique et contrôle de la dynamique atomique ultra-rapide pour l’information quantique
2010
We develop a robust and realistic mechanism for the generation of indistinguishable single-photon (SP) pulses with identical frequency and polarization. They are produced on demand from a coupled double-Raman atom-cavity system driven by a sequence of laser pump pulses. This scheme features a high efficiency, the ability to produce a sequence of narrow-band SP pulses with a delay determined only by the pump repetition rate, and simplicity of the system free from complications such as repumping process and environmental dephasing. We propose and analyze a simple scheme of parametric frequency conversion for optical quantum information in cold atomic ensembles. Its remarkable properties are m…
Photosensitization and phototherapy with furocoumarins: A quantum-chemical study
2008
Abstract The effect of electromagnetic radiation on biological objects extends from heating to complex photochemistry, and includes DNA alteration, that properly modified in damaged cells may entail beneficial effects. In this regard, psoralen + UV-A (PUVA) therapy, in which furocoumarins, psoralen-like chromophores, are used as photosensitizers and photoreactants with DNA bases, is one of the most promising strategies against a plethora of diseases. Understanding the underlying photochemical mechanisms is crucial to design effective drugs without undesired side effects. We have undertaken a quantum-mechanical study on the photophysics and photochemistry of furocoumarins, analyzing firstly …
NMR and quantum chemical studies on association of 2,6-bis(acylamino)pyridines with selected imides and 2,2′-dipyridylamine
2010
Association constants of 2,6-bis(alkylcarbonylamino)pyridines (alkyl = methyl or ethyl) and their perfluoroalkyl analogues with succin- and maleimide as well as with 2,2′-dipyridylamine (complementary DAD and ADA hydrogen bonding motifs are responsible for formation of the associates) have been determined by NMR titrations and quantum chemical calculations. Interactions of 2,6-bis(alkylcarbonylamino)pyridines with imides differ by character from these of perfluoroalkyl analogues. Such large difference was not observed for the 2,2′-dipyridylamine associates. Since fluorine atoms cause carbonylamino groups to be stronger hydrogen bond donors, perfluorinated species of this type were found to …
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
2019
Amorphous silica is an intrinsic challenging system to study. In the last decades, some particular chemical properties have been discovered and described, but their description and understanding at the molecular level are experimentally difficult. Therefore, theoretical quantum chemical methods and descriptors, combined with experimental input, are a very appropriate set up to tackle this topic. In this study, the acidity of silanol groups of amorphous silica in hydrated conditions is investigated. Special attention has been drawn to the chemical shift, but also Bader charges, and vibrational frequencies with their intensities. The known bimodal acidity behavior was recovered and rationaliz…
The Proton Spin in the Chiral Bag Model : Casimir Contribution and Cheshire Cat Principle
1998
The flavor singlet axial charge has been a source of study in the last years due to its relation to the so called {\it Proton Spin Problem}. The relevant flavor singlet axial current is anomalous, i.e., its divergence contains a piece which is the celebrated $U_A(1)$ anomaly. This anomaly is intimately associated with the $\eta^\prime$ meson, which gets its mass from it. When the gauge degrees of freedom of QCD are confined within a volume as is presently understood, the $U_A(1)$ anomaly is known to induce color anomaly leading to "leakage" of the color out of the confined volume (or bag). For consistency of the theory, this anomaly should be canceled by a boundary term. This ``color bounda…