Biomolecular Structure, Function, and Chemical Modulation – Highlights from the 12th HeCrA International Conference

This collection was initiated in connection with the 12th HeCrA International Conference (National Hellenic Research Foundation, Athens, Greece, October 2026). We also warmly welcome submissions from the broader structural and chemical biology community worldwide. In this Research Topic, we aim to highlight recent advances in structural and chemical biology, focusing on research themes discussed at this conference. HeCrA, the Hellenic Crystallography Association, brings together an active international community of researchers working at the intersection of structural sciences and biology — encompassing X-ray crystallography, cryo-electron microscopy, biological NMR, synchrotron methods, and biophysical and computational approaches applied to biological and biomedical systems. This Research Topic reflects the scientific spirit of HeCrA, showcasing how structural approaches, when combined with chemical synthesis — including inorganic and bioinorganic strategies — and computational modeling, yield mechanistic insights into biomolecular function and open new avenues for drug discovery.Despite rapid methodological advances, significant gaps remain between structural observation and functional or mechanistic understanding. Allosteric and cryptic binding sites are frequently missed in static structures; conformational dynamics and ensemble heterogeneity complicate structure–activity interpretation; and the path from atomic-level insight to selective chemical intervention in a disease-relevant context remains demanding. Addressing these challenges requires studies that couple structural characterization directly with computational modeling, chemical synthesis — including the design and application of inorganic-based chemical tools — and functional biochemical assays, moving from observation to mechanism to modulation in an integrated, iterative arc.This Research Topic aims to bring together work that exemplifies this approach across diverse biomolecular targets and disease contexts. Our goal is to showcase how the synergistic combination of structural, computational, synthetic, and inorganic chemistry strategies can deepen mechanistic understanding of biological systems, support target validation, and accelerate the discovery of selective chemical probes and therapeutic candidates — with applications spanning oncology, immunology, infectious disease, neurodegeneration, and beyond.We welcome original research articles, reviews, mini reviews, brief research reports, methods articles, and perspectives. Contributions are invited from structural biologists, computational chemists, medicinal chemists, biochemists, biophysicists, and inorganic/bioinorganic chemists working on any biologically or biomedically relevant target. Specific themes include, but are not limited to:• Structural characterization of proteins, enzymes, receptors, and macromolecular complexes by X-ray crystallography, cryo-EM, or NMR• Conformational dynamics and allostery• Structure-guided and fragment-based inhibitor and probe design• Molecular dynamics simulations, free-energy calculations, virtual screening, and AI/ML-assisted ligand design• Synthesis and biological evaluation of small-molecule modulators• Biophysical characterization of target–ligand interactions• Post-translational modifications and metal cofactor chemistry• Inorganic-based chemical tools for biology, including metal complexes, organometallic probes, and metallodrugs as mechanistic tools, imaging agents, or therapeutic candidates• New experimental or computational methods at the structural–chemical biology interface Topic editors: Athanasios Papakyriakou, Efstratios Stratikos Source: https://www.frontiersin.org/research-topics/82408/biomolecular-structure-function-and-chemical-modulation---highlights-from-the-12th-hecra-international-conference