Results 71 to 80 of about 24,701,591 (295)

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

Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

npj Computational Materials, 2023
We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn–Sham time-dependent density functional theory (TDDFT) within the Tamm–Dancoff approximation. Our algorithm on massively parallel computing systems using multiple
Inkoo Kim, Daun Jeong, Won-Joon Son, Hyung-Jin Kim, Young Min Rhee, Yongsik Jung, Hyeonho Choi, Jinkyu Yim, Inkook Jang, Dae Sin Kim   +9 more
doaj   +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

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

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

Time-Dependent Density Functional Theory of Classical Fluids [PDF]

Physical Review Letters, 2005
We establish a rigorous time-dependent density functional theory of classical fluids for a wide class of microscopic dynamics. We obtain a stationary action principle for the density. We further introduce an exact practical scheme, to obtain hydrodynamical effects in density evolution, that is analogous to the Kohn-Sham theory of quantum systems ...
Chan, Garnet Kin-Lic, Finken, Reimar
openaire   +3 more sources

Structure‐forward targeting of claudins with synthetic binders

FEBS Letters, EarlyView.
Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
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

Conserving approximations in time-dependent density functional theory [PDF]

Physical Review B, 2005
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid ...
von Barth, U, Dahlen, N, van Leeuwen, R, STEFANUCCI, GIANLUCA   +3 more
openaire   +3 more sources

Discerning protein pools by selective staining with self‐labeling tags

FEBS Letters, EarlyView.
Cell surface proteins have an intra‐ and extracellular pool. Combining genetic fusion to self‐labeling tags that can be addressed with small molecule fluorophores allows separating these pools. We highlight recent developments and techniques for state‐of‐the‐art interrogation of cell surface proteins in the complex tissue setting.
Kati Fischermanns, Johannes Broichhagen
wiley   +1 more source