Results 91 to 100 of about 24,701,591 (295)
Time-dependent density-functional theory for strongly correlated electrons
, 2019 One of the most used methods in condensed matter theory and quantum chemistry for the description of matter properties is Time-dependent density-functional theory (TDDFT), an alternative formalism to wave function methods which uses the time-dependent ...
Cort Barrada, Luis
core +1 more source
Translophagy—A potential link between autophagy impairment and translational errors
FEBS Letters, EarlyView.Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk +11 more
wiley +1 more source
Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
Journal of Saudi Chemical Society, 2016 The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi +3 more
doaj +1 more source
Physics Letters B, 2020 The time-dependent covariant density functional theory in 3D lattice space has been developed and applied to investigate the microscopic dynamics of the linear-chain cluster states for carbon isotopes in the reactions 4He+8Be and 4He+10Be without any ...
Z.X. Ren, P.W. Zhao, J. Meng
doaj +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
Time-Dependent Density Functional Theory
, 2014 The basic general concepts of time-dependent density functional theory (TDDFT) are briefly outlined before focusing on the linear response formalism in this framework (LR-TDDFT). A number of approximations and connections with other methods are discussed.
openaire +3 more sources
Antibacterial activities, DFT and QSAR studies of quinazolinone compounds
Bulletin of the Chemical Society of Ethiopia, 2016 The quinazolinone compounds (1 and 2) in this work were examined for their in vitro antibacterial activities against gram-positive (Staphylococcus aureus) and gram-negative bacteria (Klebsiella pneumonia, Proteus bacilli and Shigella flexneri).
A. G. Al-Sehemi +3 more
doaj +1 more source
Time-dependent pair density functional theory
, 2018 Time-dependent pair density functional theory is presented. The Runge-Gross theorem is extended to the pair density and proved. A “non-interacting scheme” of electron pairs is constructed via adiabatic connection.
Ágnes Nagy
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
A snapshot of time-dependent density-functional theory
APL Computational PhysicsTime-dependent density functional theory (TDDFT) is an extension of ground-state density-functional theory, which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear regime, including coupled electron–nuclear dynamics.
openaire +2 more sources