Membrane-embedded signalosome assembly is co-gated by conformational selection, oligomeric interfaces, and the lipid microenvironment, yet short-lived, tightly coupled intermediate states are hard to infer from static structures. SLC15A4 recruits TASL to support IRF5 signaling, but available structures largely captur...
Xiao-Yu Zhao, Dan-Yang Xiong, Feng Gao et al.· Journal of Chemical Theory a...· 0 citations
Designing target-specific bioactive molecules with actionable synthesis routes for the human proteome holds enormous potential for expanding therapeutic discovery, but remains a challenge. Existing target-aware generative models often depend on protein structures and generate molecules before assessing synthetic feasib...
This work proposes a toolset-first paradigm for intelligent computation that decouples the tools from the agents via the model context protocol (MCP), and constructs four MCP servers, HEA-MCP, VASP-MCP, LAMMPS-MCP, and OpenClaw-MCP.
Jin Zhao, Haichao Li, Tao He et al.· Journal of Physical Chemistr...· 0 citations
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