Results 81 to 90 of about 6,241,670 (306)
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
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Pressure correction in density-functional calculations [PDF]
Physical Review B, 2008 First-principles calculations based on density-functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however, is implemented based on various approximations, and this is believed to be the main reason for discrepancies ...
Shun Hang Lee, Jones Tsz Kai Wan
openaire +1 more source
FEBS Letters, EarlyView.The process of internalization of the Shiga toxin A subunit via formation of a complex with the Shiga toxin B subunit, which specifically binds to the Gb3 receptor. The peptide is designed to act as a carrier of drugs into cancer cells. Here, we explored the potential of peptides derived from the catalytic A subunit of Shiga toxin (STxA) to be drug ...
Giulia Opassi +6 more
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
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Investigating transcription factor dynamics in health and disease using FRAP
FEBS Letters, EarlyView.FRAP analysis of GFP‐tagged transcription factors reveals how molecular mobility and target engagement change in response to drug treatment. By combining live‐cell imaging, quantitative model fitting, and statistical analysis, this approach uncovers transcription factor dynamics linked to disease mechanisms, providing a powerful framework for ...
Kannan Govindaraj +3 more
wiley +1 more source
Using density functional theory to describe slowly varying fluctuations at finite temperatures : local magnetic moments in Gd and the ‘not so local’ moments of Ni [PDF]
, 2014 We briefly describe the density functional theory (DFT)-based 'disordered local moment' (DLM) picture for magnetism at finite temperatures. It shows how relatively slowly fluctuating local moments can emerge from the interacting electrons of many ...
Ernst, A. (Arthur) +2 more
core +1 more source
Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions
FEBS Letters, EarlyView.The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang +4 more
wiley +1 more source
Probing Isotope Shifts in 103Rh and 195Pt NMR Spectra with Density Functional Theory [PDF]
, 2013 Zero-point vibrationally averaged (rg0) structures were computed at the PBE0/SDD/6-31G* level for the [Pt35Cln37Cl5–n(H218O)]− (n = 0–5), cis-Pt35Cln37Cl4–n(H218O)(H216O) (n = 0–4), fac-[Pt35Cln37Cl3–n(H218O)(H216O)2]+ (n = 0–3), [Pt35Cln37Cl5–n(16/18OH)]
Davis, John C. +2 more
core +1 more source
Microbiome‐blood–brain barrier interactions in aging — mechanisms and therapeutic potential
FEBS Letters, EarlyView.Aging reshapes the gut microbiome (↓SCFA‐producing commensals; ↑pro‐inflammatory outputs), shifting circulating metabolites (↓SCFAs; ↑LPS, ↑TMAO, ↑PAA) that act at the BBB to increase nonspecific transcytosis, alter transport, and promote astrocyte reactivity, heightening brain vulnerability.
Daniel Cuervo‐Zanatta +3 more
wiley +1 more source
High-pressure structural and electronic properties of ScB2:Density functional calculations
四川大学学报. 自然科学版, 2016 The structural and electronic properties of ScB2 with AlB2 structural under pressure ranging from 0 to 100 GPa are studied in the framework by using density function theory within the generalized gradient approximation (GGA). The results at zero pressure
ZHANG Yan-Wen, ZHANG Ji-Dong, YANG Kun
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