Results 71 to 80 of about 855,474 (292)
Density functional calculations of La(H2O)103+ and Mg(H2O)62+ adsorption on kaolinite surfaces
矿业科学学报Ion-type rare earth ore is a crucial category of strategic mineral resources in China. Rare earth elements in these ores are adsorbed on the surface of clay minerals (such as kaolinite) in the form of ion hydrate.
ZHANG Xuyong +5 more
doaj +1 more source
vdW-DF Study of energetic, structural, and vibrational properties of small water clusters and ice Ih
, 2011 We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these systems.
Kolb, Brian, Thonhauser, T.
core +1 more source
Sequence determinants of RNA G‐quadruplex unfolding by Arg‐rich regions
FEBS Letters, EarlyView.We show that Arg‐rich peptides selectively unfold RNA G‐quadruplexes, but not RNA stem‐loops or DNA/RNA duplexes. This length‐dependent activity is inhibited by acidic residues and is conserved among SR and SR‐related proteins (SRSF1, SRSF3, SRSF9, U1‐70K, and U2AF1).
Naiduwadura Ivon Upekala De Silva +10 more
wiley +1 more source
Optimal atomic structure of amorphous silicon obtained from density functional theory calculations
New Journal of Physics, 2017 Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess
Andreas Pedersen +2 more
doaj +1 more source
Nature of Excitons in Bidimensional WSe2 by Hybrid Density Functional Theory Calculations
Nanomaterials, 2018 2D tungsten diselenide (2D-WSe2) is one of the most successful bidimensional materials for optoelectronic and photonic applications, thanks to its strong photoluminescence properties and to a characteristic large exciton binding energy.
Hongsheng Liu +2 more
doaj +1 more source
Exponential integrators in time-dependent density-functional calculations
Physical Review E, 2017 The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn--Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches, are compared to these exponential integrator methods in order to judge the relative merit of the computational ...
Kidd, Daniel +2 more
openaire +4 more sources
, 2015 We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems.
Constantin, L. A. +4 more
core +1 more source
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 +2 more
wiley +1 more source
Cell wall target fragment discovery using a low‐cost, minimal fragment library
FEBS Letters, EarlyView.LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan +5 more
wiley +1 more source
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 +3 more
wiley +1 more source