Protein Structure, Dynamics, and Function in Modern Drug Discovery

Understanding how proteins fold, move, and interact with ligands sits at the heart of rational drug discovery. Advances in structural biology, including cryo-electron microscopy, X-ray crystallography, and NMR spectroscopy, alongside computational tools such as molecular dynamics simulations and AI-driven structure prediction, have fundamentally changed how researchers identify and validate therapeutic targets.Proteins are not static entities. Conformational flexibility, allosteric communication, and intrinsically disordered regions all influence how small molecules, peptides, and biologics engage with their targets. Capturing these dynamic features is now essential to understanding binding mechanisms, selectivity, and the structural basis of drug resistance.This Research Topic brings together experimental and computational perspectives on protein structure, dynamics, and function, with direct application to the drug discovery pipeline, from target identification and structural characterization through to lead optimization and the design of next-generation therapeutics.We welcome original research articles, reviews, and perspectives addressing topics including, but not limited to:Structural characterization of drug targets using cryo-EM, X-ray crystallography, and NMRMolecular dynamics simulations and free energy calculations in drug designAI and machine learning approaches to structure prediction and drug-target interactionAllosteric modulation and cryptic binding sitesInhibitors of protein-protein interactionsFragment-based and structure-based drug design strategiesIntrinsically disordered proteins as therapeutic targetsPost-translational modifications and their influence on ligand bindingStructural mechanisms underlying drug resistanceThis collection is relevant to researchers working across structural biology, computational chemistry, medicinal chemistry, and pharmacology. By drawing experimental and computational approaches together, it reflects the current scope of the field and highlights emerging opportunities at the interface of protein science and drug discovery. Topic editors: NILANJAN GHOSH, Dr. Anurag Khatkar, Dr. Renu Sehrawat Source: https://www.frontiersin.org/research-topics/82748/protein-structure-dynamics-and-function-in-modern-drug-discovery