Results 91 to 100 of about 6,717,903 (305)
Structural and biochemical analysis of a B12 superbinder
FEBS Letters, EarlyView.BtuG proteins are vitamin B12 scavengers in Bacteroides thetaiotaomicron, a dominant human gut bacterium. We present crystal structures of three BtuG homologs bound to cobalamin and its precursor cobinamide, revealing picomolar binding affinities, among the highest known for any natural protein.
Jose M. Martinez Felices +3 more
wiley +1 more source
Density-Corrected Density Functional Theory for Molecular Properties
Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917) +1 more
core +1 more source
The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation
FEBS Letters, EarlyView.Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge +6 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
The Substitution Effects on Structural and Electronic Parameters of PbTe–Based Solid Solutions
Фізика і хімія твердого тіла, 2020 Calculations by ab initio methods of equilibrium positions of atoms in the structure, electron density distribution, total energy and frequencies and intensities of infrared vibrational spectra of binary and ternary compounds based on lead chalcogenides.
B.P. Naidych, O.B. Kostyuk
doaj +1 more source
and Density Functional Theory calculations
, 2006 cited By 71International audienceWe have calculated molecular geometries and electric polarizabilities for small cadmium selenide clusters. Our calculations were performed with conventional ab initio and density functional theory methods and Gaussian ...
George Maroulis +5 more
core +1 more source
Artificial molecular machines and motors—Design and control of nanoscale motion
FEBS Letters, EarlyView.Molecules are constantly moving because of thermal fluctuations, but random motion alone cannot be exploited to perform directional tasks. Artificial molecular machines use chemical, electrical, or light energy to bias this motion. Molecular shuttles, rotary motors, and supramolecular pumps illustrate how nanoscale movement can be controlled and ...
Leonardo Andreoni, Alberto Credi
wiley +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
FEBS Letters, EarlyView.Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise +5 more
wiley +1 more source
, 2011 Density Functional Calculations on the Distribution, Acidity, and Catalysis of TiIV and TiIII Ions in MCM-22 ...
包信和 +4 more
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