AUTONOMOUS RESEARCH · MOLECULAR DESIGN · AMIDE + PYRIDINE

Swap one small part
of a molecule —does it hold on tighter?

Many drugs hold on to their target through a single hydrogen bond. Here a pair of small molecules models that grip: the amide found throughout protein backbones, and the pyridine ring common in drugs.

THE FINDING

KEY CONCLUSIONS

Enter the research workspace
ONE HYDROGEN BOND. SEVERAL CANDIDATES.Click a candidate
Parent pyridine · baseline—kcal/mol · more negative binds more tightlyAssociation energy: ωB97X-V/def2-TZVPD + CP · Geometry: ωB97X-D/def2-TZVP
PyridineN–H···N (ring)
Baseline
N-METHYLACETAMIDE + PYRIDINE DERIVATIVE
CONVENTIONAL RESEARCH

The researcher builds and submits, one by one

Pick candidates, build structures, write inputs, run calculations, collect the data, then compare and explain each one.

AGENT RESEARCH / Sage-A1.5

Given a question and a protocol, it carries the whole workflow

It proposes the candidates and predictions, writes the calculation scripts, handles failures and explains the results.

WHY IT MATTERS

From an idea to a complete calculation

From a passing "what if we swapped this substituent?" through a complete quantum-chemistry calculation, an interaction-energy decomposition and a chemical interpretation.

01 / FROM QUESTION TO EXECUTION

One workspace,
one molecular design study.

We supply only the question and a tested calculation protocol.
The candidates, the scripts and the interpretation are the model's own work.

Sage-A1.5 · CODEX × PSI4 / RESEARCH IN MOTION
00:00 / 00:30

Rebuilt from this run's own outputs · time-compressed, not a screen recording

ASK. PREDICT. CALCULATE. EXPLAIN.

The researcher asks a chemical question; the agent connects structure generation, quantum chemistry and analysis, and brings the answer back to the question.

02 / WHAT WAS FOUND

Which change
tightens the grip?

The main measure is the counterpoise-corrected association energy: the more negative, the more strongly the pair holds together.
Every candidate is compared with parent pyridine and with the prediction written before calculating. Association energies include molecular deformation; interaction energies are reported separately in the calculation records.

Turn an idea for a modification into a testable answer.

From "what would another group do?" to "which force actually changed, and is it worth testing further?" These are electronic-structure calculations on two small molecules in vacuum; whether they carry over to protein–ligand binding in solution remains to be tested.

Explore more cases ↗