Communications Chemistry, Published online: 31 May 2025; doi:10.1038/s42004-025-01542-xHigh-resolution 3D structural data are essential for drug discovery, yet X-ray crystallography has limitations in guiding medicinal chemistry. Here, the authors discuss the use of solution-state NMR spectroscopy with selective side-chain labeling and advanced computational workflows to produce accurate protein-ligand ensembles, enhancing structural insights for medicinal chemists and enabling high-throughput applications.

Fragment-based drug design is heavily dependent on the optimization of initial low-affinity binders. Herein we introduce an approach that uses selective labeling of methyl groups in leucine and isoleu...

Open Positions 2025

The charged arginine side chain is unique in determining many innate properties of proteins, contributing to stability and interaction surfaces, and directing allosteric regulation and enzymatic catal...

Machine Learning in Drug Discovery Resources 2024. Contribute to PatWalters/resources_2025 development by creating an account on GitHub.

BioToP stands for "Biomolecular Technology of Proteins" and aims in interdisciplinary training of PhD students.

Mutational variants of human lysozyme cause a rare but fatal hereditary form of systemic amyloidosis by populating an intermediate state that self-assembles into amyloid fibrils. Despite its significa...

University Assistant postdoctoral

Understanding weak interactions in protein-ligand complexes is essential for advancing drug design. Here, we combine experimental and quantum mechanical approaches to study the streptavidin-biotin com...