Search results for "pairing"
showing 10 items of 173 documents
Unzipping Nucleoside Channels by Means of Alcohol Disassembly
2013
Gold nanoparticles capped with simple adenosine derivatives can form colloidal aggregates in nonpolar solvents. Theoretical calculations indicate the formation of organic channels by the supramolecular assembly of the nanoparticles by means of hydrogen bonds between the adenine moieties. The aggregates were only negligibly sensitive to nPrOH, iPrOH, and tBuOH, whereas some showed a similar response to MeOH and EtOH, and others showed high selectivity toward MeOH. DNA nucleoside derivatives (1-(2-deoxy-β-D-ribofuranosyl)-5-methyluracil and 2′,3′-O-isopropylideneadenosine) as well as thymine and other aromatic compounds such as pyrene derivatives (pyrene, 1-chloropyrene, 1-hydroxypyrene, (1-p…
The Hammerhead Ribozyme: A Long History for a Short RNA
2017
Small nucleolytic ribozymes are a family of naturally occurring RNA motifs that catalyse a self-transesterification reaction in a highly sequence-specific manner. The hammerhead ribozyme was the first reported and the most extensively studied member of this family. However, and despite intense biochemical and structural research for three decades since its discovery, the history of this model ribozyme seems to be far from finished. The hammerhead ribozyme has been regarded as a biological oddity typical of small circular RNA pathogens of plants. More recently, numerous and new variations of this ribozyme have been found to inhabit the genomes of organisms from all life kingdoms, although th…
A TDDFT-based Study on the Proton-DNA Collision
2019
The interaction of heavy charged particles with DNA is of interest for several areas, from hadrontherapy to aero-space industry. In this paper, a TD-DFT study on the interaction of a 4 keV proton with an isolated DNA base pair was carried out. Ehrenfest dynamics was used to study the evolution of the system during and after the proton impact up to about 193 fs. This time was long enough to observe the dissociation of the target, which occurs between 80-100 fs. The effect of base pair linking to the DNA double helix was emulated by fixing the four O3' atoms responsible for the attachment. The base pair tends to dissociate into its main components, namely the phosphate groups, sugars and nitr…
Intercalation of daunomycin into stacked DNA base pairs. DFT study of an anticancer drug
2008
We have computationally studied the intercalation of the antitumor drug daunomycin into six stacks of Watson-Crick DNA base pairs i.e., AT-AT, AT-TA, GC-AT, CG-TA, GC-GC, GC-CG) using density functional theory (DFT). The proton affinity of the DNA intercalater daunomycin in water was computed to be 159.2 kcal/mol at BP86/TZ2P, which is in line with the experimental observation that daunomycin is protonated under physiological conditions. The intercalation interaction of protonated daunomycin with two stacked DNA base pairs was studied through a hybrid approach in which intercalation is treated at LDA/TZP while the molecular structure of daunomycin and hydrogen-bonded Watson-Crick pairs is c…
Nonlinear mechanics of DNA doule strand: existence of the compact-envelope bright solitary wave
2013
We study the nonlinear dynamics of a homogeneous DNA chain which is based on site-dependent finite stacking and pairing enthalpies. We introduce an extended nonlinear Schrödinger equation describing the dynamics of modulated wave in DNA model. We obtain envelope bright solitary waves with compact support as a solution. Analytical criteria of existence of this solution are derived. The stability of bright compactons is confirmed by numerical simulations of the exact equations of the lattice. The impact of the finite stacking energy is investigated and we show that some of these compact bright solitary waves are robust, while others decompose very quickly depending on the finite stacking para…
The Screen Is Yours—Comparing Handheld Pairing Techniques for Public Displays
2013
Whereas mobile devices have been heavily investigated as remote controls for distant displays, research on the fundamental first step, the pairing with the display, is scarce. In a comparative user study with 31 participants we evaluated five potential pairing techniques concerning their performance and acceptance for connecting to a public display and gained insights into the general requirements for pairing techniques in this special usage context. Besides four established mobile interaction techniques (touching an NFC tag, capturing a QR code, scanning, and manual input), our study considered a recent appropriate pairing technique called display pointing, which allows passers-by to conne…
Recent Advances of Spin Crossover Research
2004
Thermal spin transition (spin crossover), one of the most fascinating dynamic electronic structure phenomena occurring in coordination compounds of third row transition metal ions, mostly of iron(II), iron(III) and cobalt(II) with critical ligand field strengths competing with the spin pairing energy, has attracted increasing attention by many research groups. One of the reasons is the promising potential for practical applications. In this chapter we intend to cover essential recent work, primarily accomplished within the European research network on "Thermal and Optical Switching of Molecular Spin States (TOSS)". New spin crossover compounds and their thermal spin transition behaviour, al…
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…
Neutron-proton pairing correlations in a single l-shell model
2017
The long standing problem of neutron-proton pairing correlations is revisited by employing the Hartree-Fock-Bogoliubov formalism with neutron-proton mixing in both the particle-hole and particle-hole channels. We compare numerical calculations performed within this method with an exact pairing model based on the $SO(8)$ algebra. The neutron-proton mixing is included in our calculations by performing rotations in the isospin space using the isocranking technique.
Evidence for a spin-aligned neutron-proton paired phase from the level structure of (92)Pd
2011
4 páginas, 4 figuras.-- El Pdf es la versión pre-print.-- et al.