Results 211 to 220 of about 6,391,262 (321)

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

open access: yesAdvanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Early Spatial and Contextual Coding Deficits in Hippocampal CA1 Precede Performance Decline in an Alzheimer's Disease Model

open access: yesAdvanced Science, EarlyView.
Two‐photon calcium imaging in behaving 5xFAD mice reveals early CA1 coding deficits before behavioral decline. Task‐related place cell activity and splitter cell trajectory coding are impaired, with reduced retrospective dominance and greater prospective weighting.
Yimei Li   +8 more
wiley   +1 more source

Similarity‐Enhanced Representation Learning of Non‐Canonical Amino Acids for Therapeutic Peptide Modeling

open access: yesAdvanced Science, EarlyView.
Non‐canonical amino acids (ncAAs) enhance peptide therapeutics but remain difficult to model computationally. SinCAA, a similarity‐enhanced pretraining framework, jointly optimizes contrastive learning guided by a novel conformational similarity metric with masked node reconstruction, capturing both functional relationships and chemical identity of ...
Chencheng Xu   +8 more
wiley   +1 more source

Seeing the Chemistry of Biomolecular Condensates: In Situ Mapping of Composition and Water Content

open access: yesAdvanced Science, EarlyView.
Raman hyperspectral imaging combined with spectral phasor analysis enables a label‐free quantification of proteins, polymers and water density within individual biomolecular condensates. By transforming complex vibrational fingerprints into intuitive compositional maps, the approach reveals the high water content and structural heterogeneity of ...
E. Sabri   +3 more
wiley   +1 more source

Beyond Biomimetics: Pathology‐Informed Engineering Rescues Reconstituted HDL From Inflammatory Dysfunction for Sepsis Immunotherapy

open access: yesAdvanced Science, EarlyView.
A pathology‐informed engineering strategy rescues reconstituted HDL from inflammatory dysfunction in sepsis. By integrating a ceria nanozyme‐celastrol coordination complex, the platform preserves HDL structure and endotoxin handling, sustains hierarchical intracellular delivery, and enhances immunoregulation across pathological models, translating ...
Han Zhou   +12 more
wiley   +1 more source

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