Time-dependent density functional theory

Results 191 to 200 of about 25,810,607 (294)

A minimal cellulosome‐like system in Cellulosilyticum lentocellum

FEBS Open Bio, EarlyView.
Cellulose‐degrading bacteria typically use cellulosomes, large multi‐enzyme complexes on a scaffold protein. In Cellulosilyticum lentocellum, we characterise a far smaller arrangement, a single scaffold bound to one cellulase through a single cohesin‐dockerin interaction.
John Allan, Amias Alstrom‐Moore, Gary W Black +2 more
wiley +1 more source

BCG vaccination potentiates oxidative phosphorylation in neonatal myeloid‐derived suppressor cells

FEBS Open Bio, EarlyView.
BCG vaccination enhances oxidative phosphorylation in neonatal MDSCs, impairing their immunosuppressive function. It upregulates electron transport chain genes and mitochondrial activity, increasing ATP and oxygen consumption. Pharmacological OXPHOS inhibition partially restores suppressive capacity, confirming causality.
Yingying Chen, Hui Li
wiley +1 more source

Correction: Revealing the photocatalytic dissociation of water molecules on rutile TiO2 surface via hybrid functional based linear response time-dependent density functional theory. [PDF]

Chem Sci
Wang L, Liu X, Li Q, Yang J, Hu W.
europepmc +1 more source

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. [PDF]

J Chem Theory Comput, 2020
Shao Y, Mei Y, Sundholm D, Kaila VRI.
europepmc +1 more source

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. [PDF]

Struct Dyn, 2022
Rodrigues GLS +4 more
europepmc +1 more source

The C‐terminal truncated splicing variant of NK1R negatively modulates substance P‐stimulated NK1R signaling

FEBS Open Bio, EarlyView.
The neurokinin 1 receptor exists as full‐length (NK1L) and C‐terminally truncated (NK1S) splice variants. We show that NK1S heterodimerizes with NK1L, impairing Gαq coupling and Ca2+ mobilization while enhancing β‐arrestin1 recruitment. NK1S suppresses substance P‐driven gene expression and cell migration, revealing NK1S as an endogenous biased ...
Lan Phuong Nguyen +8 more
wiley +1 more source

Revealing the photocatalytic dissociation of water molecules on rutile TiO2 surface via hybrid functional based linear response time-dependent density functional theory. [PDF]

Chem Sci
Wang L, Liu X, Li Q, Yang J, Hu W.
europepmc +1 more source

Type I interferons modulate autophagy to shape gemcitabine response in pancreatic cancer cells

FEBS Open Bio, EarlyView.
Type I interferons differentially modulate autophagy and the response of pancreatic cancer cells to gemcitabine. IFNα2b stimulates autophagic flux and protects cells from gemcitabine‐induced cell death, contributing to chemoresistance. In contrast, IFNβ1a inhibits autophagosome formation and enhances gemcitabine‐induced cell death, resulting in ...
Lucy E. Bonilla +10 more
wiley +1 more source

Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory. [PDF]

J Chem Theory Comput
Sertcan Gökmen B, Hutter J, Hehn AS.
europepmc +1 more source

Identification and characterization of a gene conferring stress resistance in Escherichia coli and cyanobacteria

FEBS Open Bio, EarlyView.
Functional screening identified PcSyn14890, a cyanobacteria‐specific protein that enhances growth and stress resistance in E. coli and Synechocystis PCC6803. Although we expected it to function as a molecular chaperone, it was unable to protect against thermal aggregation of GAPDH.
Akiyo Yamada +7 more
wiley +1 more source

density functional theory
materials of engineering and construction
mechanics of materials

physics
chemistry
time dependent density functional theory

charge transfer