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A Drug-Target Specificity Foundation Model for Off-target Prediction, Repurposing, and Generative Design
Molecular recognition - which small molecule binds which protein, and with what selectivity - governs the efficacy, safety, and discovery of every therapeutic, yet binding specificity is still determined by experimental screening or by computational methods that first predict three-dimensional structure. Transformer softmax attention is mathematically isomorphic to the Boltzmann distribution governing molecular binding at thermal equilibrium, an identity that prescribes a single...
Fluctuation-Dissipation Framework for Size-Dependent Surface Tension
arXiv:2605.13244v2 Announce Type: replace-cross Abstract: The size-dependent liquid-vapor surface tension controls phase change, wetting, and transport at nanoscales, yet its first curvature correction, the Tolman length, remains difficult to determine. We develop a thermodynamic and statistical-mechanical framework that relates this correction to bulk response properties of a one-component liquid near liquid-vapor coexistence. For curved interfaces, the analysis considers two local...
Structural Connectivity Between the Zinc Linchpin Motif, the cluster, and the active site orchestrates DNA repair in MUTYH
The DNA glycosylase MUTYH protects genomic integrity by excising adenine mispaired with 8-oxoguanine (OG), which initiates base excision repair (BER). The [4Fe-4S] cluster DNA binding domain and Zn linchpin motif of MUTYH are hotspots for inherited cancer associated variants (CAVs) highlighting their critical functions in DNA repair. Here, we present three full-length human MUTYH crystal structures bound to DNA across three catalytic states, representing early and late transition states and...
Intel bit off more than it could chew with 18A process node
Intel is keen to reassure investors that its troubles with the 18A manufacturing process were a one-off, and that it is better positioned to capitalize on what it expects will be growing demand for CPUs used in AI inference workloads. Speaking at the Bank of America 2026 Global Technology Conference in San Francisco, Chipzilla’s chief financial officer David Zinsner claimed that the firm simply bit off more than it could chew in trying to move too fast with the new process node. “I would say...
An accurate nucleic acid-small molecule docking framework via geometric deep learning with large-scale pretraining
arXiv:2606.05198v1 Announce Type: cross Abstract: Nucleic acids are increasingly recognized as therapeutic targets beyond conventional protein-centered drug discovery, yet accurate and efficient docking of small molecules to nucleic acid structures remains challenging. Physics-based docking methods often show limited accuracy and efficiency, whereas deep learning approaches are constrained by the scarcity of experimentally resolved nucleic acid-ligand complexes. Here, we present NucleoDock,...