How to See a Molecule's Shape Under a Microscope express

Original: "DeepConf: Machine Learning Conformer Reconstruction of Biomolecules from Scanning Tunneling Microscopy Images"
arXiv:2603.07706 · 2026-03-08 · CC BY 4.0 · 1 min
A new method reconstructs the 3D structure of molecules from scanning tunneling microscope images.

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A scanning tunneling microscope probes a molecule with an ultra-fine tip and maps its relief. But the image is flat, while the molecule is three-dimensional. How do you guess a person's pose from their shadow on a wall? Scientists built a "translator from shadows to volume"—a neural network that reconstructs the 3D shape of a molecule from its imprint.

First, the network was trained on millions of synthetic images. The computer calculated how a molecule would look under the microscope if it lay this way or that. Then they showed it a real image, and the network proposed the most likely pose. For the peptide bradykinin, the error was less than two angstroms — ten times thinner than a human hair.

Bradykinin is a short protein of nine amino acids that dilates blood vessels and is involved in pain. Its spatial shape matters for drugs.

The method was also tested on sugars — glycans. They are more flexible than proteins, so the error is slightly larger — up to four angstroms. But even so, the computer correctly found the positions of rings and bonds. This is no longer just a pretty picture, but a working tool for chemists and biologists.

Now determining a molecule's structure takes minutes, not weeks. You can quickly check how a drug fits its target or how a mutation changes a protein's shape. The shadow on the wall has spoken.

An angstrom is one ten-billionth of a meter. The diameter of a hydrogen atom is about one angstrom.

In the series "Star Trek," the medical tricorder identified the composition of matter in seconds. Our method is a small step toward such a scanner.

Scientists
Erwin SchrödingerHugh Everett IIIChristian DopplerD. B. McLaughlinDidier QuelozMichel Mayor
Concepts
medical image to genomic mapping scanning tunneling microscope deep learning in medical imaging biomedical spectroscopy tumor segmentation biomolecule synthetic images protein structure computed tomography biopsy positron emission tomography protein design 3d reconstruction astrochemical spectroscopy glycine brain scan image reconstruction biofilm molecular dynamics simulation staining