Results 51 to 60 of about 4,448,305 (256)

Computational Optimal Transport For Molecular Spectra [PDF]

, 2022
The use of computational optimal transport for the comparison of molecular spectra is presented. Computational optimal transport provides a comparator, the transport distance, which can be used in machine learning applications and for the comparison of ...
Davis, Michael J.
core   +1 more source

Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ and [L(CO)2Mo≡C-Ph)]+ carbyne complexes

Cumhuriyet Science Journal, 2021
The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] and [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) borate] carbyne complexes were investigated by ...
Duran Karakaş, Zinet Zaim
doaj   +1 more source

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

Understanding molecular level properties of N(n-butyl)-N′-[p-chlorophenoxy) acetyl]urea by density functional, molecular docking and molecular dynamics computations

Results in Chemistry
Geometry optimization was made for N-(n-butyl)-N′-[(p-chlorophenoxy) acetyl] Urea (BPCAU), employing DFT/B3LYP/6–311++G(d,p) level of theory. The computations revealed the presence of intra-molecular hydrogen bond. Same level of theory was used to obtain
J. Sunil, K. Srishailam, Thirunavukkarasu Muthu Kumar, G. Ramana Rao   +3 more
doaj   +1 more source

ABL kinase‐dependent phosphorylation of SH proteins promotes their direct interaction with CRK family SH2 domains

FEBS Letters, EarlyView.
CT10 regulator of kinase (CRK) and CRK‐Like (CRKL) are signaling adaptors driving cell adhesion, motility, differentiation, and proliferation. SH2‐domain containing (SH) proteins are enriched in YXXP motifs which when phosphorylated create preferred binding sites for CRK family SH2 domains.
Phoebe M. Cousens, Brendan W. Chandler, Anna M. Schmoker, Jaye L. Weinert, Charlotte A. Kearns, Warren T. Yacawych, Amila Šemić, Alicia M. Ebert, Bryan A. Ballif   +8 more
wiley   +1 more source

Single-cell Raman microscopy with machine learning highlights distinct biochemical features of neutrophil extracellular traps and necrosis

Scientific Reports, 2023
The defining biology that distinguishes neutrophil extracellular traps (NETs) from other forms of cell death is unresolved, and techniques which unambiguously identify NETs remain elusive. Raman scattering measurement provides a holistic overview of cell
Patrick Michael Lelliott, Alison Jane Hobro, Nicolas Pavillon, Masayuki Nishide, Yasutaka Okita, Yumiko Mizuno, Sho Obata, Shinichiro Nameki, Hanako Yoshimura, Atsushi Kumanogoh, Nicholas Isaac Smith   +10 more
doaj   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

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

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

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases [PDF]

, 2018
We build on results from our previous investigation into ice Ih using a combination of classical many-body molecular dynamics (MB-MD) and normal mode (NM) calculations to obtain molecular level information on the spectroscopic signatures ...
Daniel R., Moberg, Peter J., Sharp, Paesani, Lab   +2 more
core   +3 more sources