Results 81 to 90 of about 13,754,171 (302)

Prediction of chemical reaction yields with large-scale multi-view pre-training

Journal of Cheminformatics
Developing machine learning models with high generalization capability for predicting chemical reaction yields is of significant interest and importance.
Runhan Shi, Gufeng Yu, Xiaohong Huo, Yang Yang   +3 more
doaj   +1 more source

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry [PDF]

, 2014
While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems.
Rappoport, Dmitrij, Galvin, Cooper J., Zubarev, Dmitry Yu., Aspuru-Guzik, Alan   +3 more
core   +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

Ring closing reaction in diarylethene captured by femtosecond electron crystallography [PDF]

, 2013
The photoinduced ring closing reaction in diarylethene, which serves as a modelsystem for understanding reactive crossings through conical intersections, was directly observed with atomic resolution using femtosecond electron diffraction.
Liu, Lai Chung, Jean-Ruel, H., Cooney, R., Liu, L., Miller, R., Gao, Meng, Miller, R. J. Dwayne, Kochman, Michal A., Cooney, Ryan R., Morrison, C., Lu, Cheng, Jean-ruel, Hubert, Gao, M., Morrison, Carole A., Lu, C., Kochman, M.   +15 more
core   +1 more source

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

Investigations of Ultraviolet Spectral Approximations for Computing Photodissociation and Photoionization Reaction Rates

The Astronomical Journal
The chemical composition of protoplanetary disks, especially in the molecular layer and above, is set by photoprocesses driven by stellar radiation fields.
Jamila Pegues, L. Ilsedore Cleeves, Karin Öberg, Edwin A. Bergin, Ewine F. van Dishoeck, Valentine Wakelam   +5 more
doaj   +1 more source

Peripheral lysosomes recruit PLEKHG3 to focal adhesions and restrain protrusion dynamics

FEBS Letters, EarlyView.
Proximity‐dependent labeling at the LAMTOR complex revealed the Rho GEF PLEKHG3 as a lysosome‐proximal protein directing the study toward the influence of lysosome positioning on actin dynamics and cell motility. We show that PLEKHG3 colocalizes with lysosomes at focal adhesion sites and observe that forced peripheral dispersion of lysosomes hinders ...
Rainer Ettelt, Ana‐Maria Sandru, Georg Vucak, Sebastian Didusch, Biljana Riemelmoser, Karin Ehrenreiter, Markus Hartl, Lukas A. Huber, Manuela Baccarini   +8 more
wiley   +1 more source

Machine learning prediction of a chemical reaction over 8 decades of energy

Physical Review Research
Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for any chemical ...
Daniel Julian, Jesús Pérez-Ríos
doaj   +1 more source

Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation

FEBS Letters, EarlyView.
Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang, Ruslana Romaniuk, Hristo L. Svilenov   +2 more
wiley   +1 more source

Variant and invariant states for chemical reaction systems [PDF]

, 2015
Models of chemical reaction systems can be quite complex as they typically include information regarding the reactions, the inlet and outlet flows, the transfer of species between phases and the transfer of heat.
Bonvin, D., Billeter, J., Srinivasan, S., Rodrigues, Diogo,   +3 more
core   +1 more source