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AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
J Cheminform
January 2025
School of Systems Biomedical Science, Soongsil University, 369 Sangdo-ro, Dongjak-gu, 06978, Seoul, Republic of Korea.
G protein-coupled receptors (GPCRs) play vital roles in various physiological processes, making them attractive drug discovery targets. Meanwhile, deep learning techniques have revolutionized drug discovery by facilitating efficient tools for expediting the identification and optimization of ligands. However, existing models for the GPCRs often focus on single-target or a small subset of GPCRs or employ binary classification, constraining their applicability for high throughput virtual screening.
View Article and Find Full Text PDFSolid state NMR spectral editing of histidine, arginine and lysine using Hadamard encoding.
J Biomol NMR
January 2025
Department of Biophysics, Medical College of Wisconsin, Milwaukee, WI, 53226, USA.
The NMR signals from protein sidechains are rich in information about intra- and inter-molecular interactions, but their detection can be complicated due to spectral overlap as well as conformational and hydrogen exchange. In this work, we demonstrate a protocol for multi-dimensional solid-state NMR spectral editing of signals from basic sidechains based on Hadamard matrix encoding. The Hadamard method acquires multi-dimensional experiments in such a way that both the backbone and under-sampled sidechain signals can be decoded for unambiguous editing in the N spectral frequency dimension.
View Article and Find Full Text PDFTissue microenvironments are extremely complex and heterogeneous. It is challenging to study metabolic interaction between the different cell types in a tissue with the techniques that are currently available. Here we describe a multimodal imaging pipeline that allows cell type identification and nanoscale tracing of stable isotope-labeled compounds.
View Article and Find Full Text PDFVirtual hospitals are rapidly being implemented internationally. Research has predominantly focused on clinical outcomes not implementation. We aimed to identify pre-implementation determinants to enable health services to tailor virtual hospital models, increasing likelihood of suitability, acceptability, uptake, clinical effectiveness, and sustainability.
View Article and Find Full Text PDFLarge exciton binding energy in a bulk van der Waals magnet from quasi-1D electronic localization.
Nat Commun
January 2025
Department of Physics, University of Michigan, Ann Arbor, MI, USA.
Excitons, bound electron-hole pairs, influence the optical properties in strongly interacting solid-state systems and are typically most stable and pronounced in monolayer materials. Bulk systems with large exciton binding energies, on the other hand, are rare and the mechanisms driving their stability are still relatively unexplored. Here, we report an exceptionally large exciton binding energy in single crystals of the bulk van der Waals antiferromagnet CrSBr.
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