Computer-Aided Approaches in Translational Structural Biology: Toward Future Biotechnological Applications

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic innovation, and the seamless integration of experimental and in silico methodologies. Emerging technologies – particularly artificial intelligence, advanced modeling, and automated data analysis – are redefining how we explore, predict, and manipulate biomolecular systems, positioning computational strategies as central drivers of translational research. This Research Topic aims to showcase the frontiers of this rapidly evolving landscape and inspire new directions in biotechnological discovery. We invite contributions that demonstrate how computational approaches – ranging from AI-driven protein structure prediction, theoretical modeling, and molecular dynamics simulations to integrative modeling, virtual screening, and data-driven design – can accelerate mechanistic understanding, guide rational biomolecular engineering, and bridge the gap between molecular insight and practical application. Special emphasis is placed on studies that synergistically integrate theoretical and experimental methodologies, including molecular simulations, integrative structural approaches, cheminformatics, and hybrid experimental–computational pipelines, to uncover mechanisms that were previously inaccessible. Applications of interest span protein and enzyme engineering, drug and ligand discovery, synthetic biology, biosensing, metabolic pathway optimization, biomaterials, and emerging biotechnological platforms poised to redefine future innovation. We welcome original research, technical developments, reviews, perspectives, and interdisciplinary studies that illustrate how computation can transform experimental structural and chemical biology, not only enhancing fundamental understanding but also catalyzing the translation of structural insights into groundbreaking biotechnological solutions. Themes include, but are not limited to:• AI‑driven prediction, refinement, or validation of biomolecular structures and complexes• Molecular dynamics and enhanced‑sampling simulations revealing mechanisms or conformational landscapes• Integrative and hybrid structural approaches combining cryo‑EM, NMR, crystallography, and computation• Virtual screening, docking, and data‑driven design of ligands, inhibitors, or molecular probes• Computational design and engineering of proteins, enzymes, or biomolecular assemblies for biotechnology• Cheminformatics and structure‑based pipelines for linking structural biology to drug discovery or biosensing• Systems‑ or pathway‑level modeling of biomolecular networks informed by structural and mechanistic data Topic editors: Giancarlo Tria, Jun Liu, Abril Gijsbers Source: https://www.frontiersin.org/research-topics/76866/computer-aided-approaches-in-translational-structural-biology-toward-future-biotechnological-applications