Results 41 to 50 of about 12,411,912 (281)
Electronic transport in metal-molecular nanoelectronic networks: A density functional theory study [PDF]
AIP Advances, 2019 Electronic transport properties of nanoscale networks composed of interconnected molecules/gold nanoclusters are examined via first-principles plane wave scattering density functional theory-based simulations. Au-molecular (benzene/alkanedithiol) junctions and networks, connected in linear chains and Y-, H- and ring-shaped networks were studied ...
Anusha Venkataraman +2 more
openaire +2 more sources
, 2011 Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing SubstituentAttaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective ...
Wen, Shu-Hao +8 more
core +1 more source
Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces [PDF]
The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle.
Amin, Alibakhshi, Lars V., Schäfer
core +1 more source
FEBS Letters, EarlyView.Animals must match their growth rate to available nutrients. We show that in Drosophila larvae, the nutrient‐sensing TOR kinase controls growth by regulating levels of TFAM, a key regulator of mitochondrial function, in the adipose tissue. When nutrients are abundant, high TOR activity suppresses TFAM, lowering mitochondrial bioenergetic activity and ...
Shrivani Sriskanthadevan‐Pirahas +4 more
wiley +1 more source
FEBS Letters, EarlyView.Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell +2 more
wiley +1 more source
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
Molecules, 2019 Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells.
Tomás Delgado-Montiel +3 more
doaj +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
Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
Applied Sciences, 2018 Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole ...
Qian Liu +5 more
doaj +1 more source
How structural disorder and polyelectrolyte properties of prothymosin α enable its large interactome
FEBS Letters, EarlyView.In this review, complexes of the fully disordered and highly negatively charged prothymosin α are collected, described, and discussed. Linked to its poly‐electrostatic character, prothymosin α engages a large interactome through multiple different binding modes ranging from fully disordered complexes to short linear motif (SLiM)‐driven interactions ...
Ketty C. Tamburrini +3 more
wiley +1 more source