ArticlebioRxiv : the preprint server for biology2026
Investigator-blind discovery of structural elements controlling GPCR function.
Article in bioRxiv : the preprint server for biology, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
2 authors.
Funding
Abstract
With the advance of hardware and software for molecular dynamics simulation it has become routine to obtain trajectories that are tens of microseconds in duration for all kinds of protein machinery. This shifts the burden of work onto analysis of the simulation data and opens opportunities for more rigorous and reproducible observations on mechanism. Toward this end we developed an investigator-blind analysis pipeline which operates on featurized simulation data, performs unsupervised clustering, and then identifies which input features are most discriminatory of cluster identity. Application of this pipeline to a large set of G-protein coupled receptor simulation data shows that it identifies several well-known microswitches. Inspection of these structural elements reveals changes in conformation that are known to accompany functional transitions of the receptor. In addition to these known structural elements the analysis also identifies two possibly new structural motifs: the kink in transmembrane helix 2, and a coupled "piston-like" motion of TM2 and TM3.
Identifiers
What Socratic holds
Registered trials
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