Results 181 to 190 of about 813,474 (259)

Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling

open access: yesAdvanced Science, EarlyView.
A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang   +7 more
wiley   +1 more source

Label‐Free and Immobilization‐Free Protein‐Binding Assays by Ultraviolet Transient Absorption Microscopy

open access: yesAdvanced Science, EarlyView.
A femtosecond UV pump–probe microscope resolves binding‐induced changes in protein excited‐state dynamics and converts these intrinsic contrasts into an equilibrium affinity readout. By probing tryptophan responses directly in solution, the approach enables quantitative determination of dissociation constants without labeling or immobilization ...
Jianghao Shen   +5 more
wiley   +1 more source

SAGE: Spatially Aware Gene Selection and Dual‐View Embedding Fusion for Domain Identification in Spatial Transcriptomics

open access: yesAdvanced Science, EarlyView.
SAGE is a unified framework for spatial domain identification in spatial transcriptomics that jointly models tissue architecture and gene programs. Topic‐driven gene selection (NMF plus classifier‐based scoring) highlights spatially informative genes, while dual‐view graph embedding fuses local expression and non‐local functional relations.
Yi He   +5 more
wiley   +1 more source

MicrobeDiscover: A Knowledge Graph–Enabled AI Framework for Identifying Microbes for Inorganic Nanomaterial Biosynthesis

open access: yesAdvanced Science, EarlyView.
Microbial synthesis of nanomaterials (NMs) is eco‐friendly, but the screening of microorganisms is limited by inefficient traditional methods (currently only involving∽400 microorganisms/90 NMs). We propose AI framework MicrobeDiscover, integrating a knowledge graph of microbe‐NM interactions.
Ludi Wang   +12 more
wiley   +1 more source

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