Results 51 to 60 of about 124,317 (258)

Modelling stem cell differentiation related processes—A practical overview for biologists

FEBS Letters, EarlyView.
Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar, Xinqi Yan, Lucas F. Jansen Klomp, Stefano Schivo, Janine N. Post   +4 more
wiley   +1 more source

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory

Nature Communications, 2023
Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
Ruocheng Han, Johann Mattiat, Sandra Luber   +2 more
doaj   +1 more source

A Brief Compendium of Time-Dependent Density Functional Theory [PDF]

Brazilian Journal of Physics, 2013
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT.
Ullrich, Carsten A., Yang, Zeng-hui
openaire   +2 more sources

Design and analysis strategies for robust microbiome ageing research

FEBS Letters, EarlyView.
The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik, İsmail Güderer, Yi Wang, Tayyaba Alvi, Prasoon Pandey, Handan Melike Dönertaş   +5 more
wiley   +1 more source

Study of high-order harmonic generation in xenon based on time-dependent density-functional theory

New Journal of Physics, 2021
The high-order harmonic generation (HHG) in xenon is studied by using the time-dependent density-functional theory. The dynamics of all electrons on the outer 4th and 5th atomic shells is considered with subsequent separation of contributions of ...
A A Romanov, A A Silaev, T S Sarantseva, M V Frolov, N V Vvedenskii   +4 more
doaj   +1 more source

Extended Time-Dependent Density Functional Theory for Multibody Densities

Physical Review Letters
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, van Leeuwen's theorem [Phys. Rev. Lett. 82, 3863 (1999)] guarantees how to construct a unique potential with the same one-body density evolution.
Jiong-Hang Liang, Tian-Xing Hu, D. Wu, Zheng-Mao Sheng, J. Zhang   +4 more
openaire   +3 more sources

Identification of a Shiga toxin A‐derived peptide internalized into Gb3 receptor‐bearing cells via interaction with the Shiga toxin B subunit

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, João C. Encarnação, Valeria Napolitano, Grzegorz Dubin, Grzegorz Popowicz, Karl Andersson, U. Helena Danielson   +6 more
wiley   +1 more source

AscF in the mycobacterial CIII–CIV supercomplex lacks metal and nucleotide binding but links malate oxidation to respiration

FEBS Letters, EarlyView.
The mycobacterial CIII‐CIV respiratory supercomplex is an obligate assembly, encompassing several subunits of unknown functions. We have characterized the intracellular subunit AscF, and show that it is unlikely to be a sensor for metals or nucleotides, but is required for growth on nonfermentable energy sources, and likely works as an adapter for ...
Eni Rile, Riccardo Diamanti, Daniel Lundin, Soni Sharma, Robin Lissner, Coenraad P. Kuil, Martin Högbom, Dirk Bald, Dan Sjöstrand   +8 more
wiley   +1 more source

An epithelial GPR35 isoform supports tumor‐associated transcriptional and metabolic phenotypes

FEBS Letters, EarlyView.
GPR35 generates two functionally distinct isoforms with previously unresolved roles. GPR35‐short mediates immune‐cell chemotaxis, while GPR35‐long is enriched in colorectal cancer epithelium, where it supports increased metabolism, proliferation, and tumor‐associated transcriptional programs.
Jørgen D. Rønneberg, Martine Hjeltnes, Josephine Krieger, Joshua E. Elias, Maria Stensland, Kristian Holm, Xiaojun Jiang, Chuki Khangsar, Tuula A. Nyman, Arthur Kaser, Johannes R. Hov, Tom H. Karlsen, Nicole C. Kaneider, Frode L. Jahnsen, Georg Schneditz   +14 more
wiley   +1 more source

Electron scattering in time-dependent density functional theory [PDF]

The European Physical Journal B, 2018
9 pages, 6 ...
Lacombe, Lionel, Suzuki, Yasumitsu, Watanabe, Kazuyuki, Maitra, Neepa T.   +3 more
openaire   +2 more sources