Research

Posters

Posters

Orchestrating open-access bioinformatics

Pipeline architecture and an EcDHFR campaign. Manuscript, 13 May 2026.

Biocomplex analysis: EcDHFR–NADPH–ligand dynamics

Dynamics, metadynamics, MM-GBSA, CP2K. Preprint, 13 May 2026.

Rational compute allocation via mutual information and uncertainty

Uncertainty-aware routing of the expensive stages. Manuscript, 8 May 2026.

Results and audit

Campaign

Demonstration campaign: DHFR in E. coli K-12

61,183 scored records, calibration on 1,003 measured compounds, a benchmark of nine scoring methods.

Audit

Negative results and audit findings

Thirteen documented limitations.