Results 61 to 70 of about 1,337,527 (315)

"A DENSITY FUNCTIONAL THEORY STUDY BASED ON MONOLIGNOLS: MOLECULAR STRUCTURE, HOMO-LUMO ANALYSIS, MOLECULAR ELECTROSTATIC POTENTIAL"

Cellulose Chemistry and Technology, 2019
In the present study, three monomeric subunits, sinapyl alcohol, coniferyl alcohol and p-coumaryl alcohol, were investigated in terms of chemical shift, vibrational spectroscopic, molecular geometry and quantum chemical calculations.
F. Akman
semanticscholar   +1 more source

The newfound relationship between extrachromosomal DNAs and excised signal circles

FEBS Letters, EarlyView.
Extrachromosomal DNAs (ecDNAs) contribute to the progression of many human cancers. In addition, circular DNA by‐products of V(D)J recombination, excised signal circles (ESCs), have roles in cancer progression but have largely been overlooked. In this Review, we explore the roles of ecDNAs and ESCs in cancer development, and highlight why these ...
Dylan Casey, Zeqian Gao, Joan Boyes
wiley   +1 more source

Computational study of optical properties, and enantioselective synthesis of di-substituted esters of hydantoic and thiohydantoic acids

Zanco Journal of Pure and Applied Sciences, 2020
     The title compounds with different optically active substituted ester of hydantoic and thiohydantoic were synthesized by the reaction of corresponding enantio-pure amino acids methyl ester hydrochloride with phenylisocyanate/thiocyanate in the ...
Hiwa Omer Ahmad
doaj   +3 more sources

Structural instability impairs function of the UDP‐xylose synthase 1 Ile181Asn variant associated with short‐stature genetic syndrome in humans

FEBS Letters, EarlyView.
The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li, Pedro A. Sánchez‐Murcia, Bernd Nidetzky   +2 more
wiley   +1 more source

Theoretical Principles of Single-Molecule Electronics: A Chemical and Mesoscopic View [PDF]

, 2004
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years.
Albright, Altshuler, Ando, Aviram, Bardeen, Becke, Beenakker, Binnig, Binnig, Brandbyge, Brivio, Buttiker, Buttiker, Buttiker, Christen, Chu, Damle, Danielewicz, Datta, Dennard, Di Ventra, Dreizler, Eggins, Ferry, Feynman, Gramespacher, Haug, Hay, Hedin, Heine, Henisch, Hey, Hirose, Hoffmann, Imry, Jauho, Joachim, Kadanoff, Kastner, Keldysh, Kubo, Lake, Landauer, Landauer, Lang, Lang, Lang, Lang, Langreth, Lundqvist, McLennan, Meindl, Meir, Nalewajski, Nitzan, Parr, Reed, Rhoderick, Skotheim, Stefanucci, Stevens, Sze, Taylor, Tersoff, Tersoff, Tersoff, van Leeuwen, Williams, Xue, Xue, Xue, Xue, Xue, Xue, Xue, Yaish   +75 more
core   +1 more source

The (Glg)ABCs of cyanobacteria: modelling of glycogen synthesis and functional divergence of glycogen synthases in Synechocystis sp. PCC 6803

FEBS Letters, EarlyView.
We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee, Dimitrios Bekiari, Sofia Doello, Karl Forchhammer   +3 more
wiley   +1 more source

Electron-molecule scattering calculations in a 3D finite element R-matrix approach

, 2004
We have implemented a three-dimensional finite element approach, based on tricubic polynomials in spherical coordinates, which solves the Schrodinger equation for scattering of a low energy electron from a molecule, approximating the electron exchange as
Greene, Chris H., Tonzani, Stefano
core   +1 more source

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui, Emine Berrin Çınar, Fouad El Kalai, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

ELECTROSTATICS IN COMPUTER-AIDED DRUG DESIGN

TASK Quarterly, 1998
Hydrogen bonds and charge-charge interactions, determined by molecular electrostatics, play essential role in biopolymer-ligand associations. Accordingly, electrostatics is crucial in the qualitative and quantitative characterisation of the binding of ...
GABOR NARAY-SZABO, PETER MATYUS
doaj