Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies Volume II

This Research topic is a second volume of the successful Research Topic “Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies”. Please see the first Volume here. We welcome continued contributions that advance our understanding of biological macromolecules through experimental and computational approaches, with an emphasis on atomistic and structural insights that elucidate molecular function, inhibition, and dynamics.Biological macromolecules, including proteins, nucleic acids, carbohydrates, and their complexes are fundamental to virtually every cellular process. They mediate enzymatic catalysis, molecular recognition, structural organization, transport, signaling, and regulation of biological functions. Understanding these molecules at the atomic level is essential for deciphering their mechanisms of action and has significantly advanced pharmaceutical, biotechnological, and chemical research. Recent developments in structural biology, computational chemistry, and molecular modeling have enabled increasingly detailed characterization of macromolecular structure, dynamics, function, and inhibition, complementing experimental observations and accelerating therapeutic discovery.This Research Topic aims to showcase studies that provide molecular- and atomic-level insights into the structure, dynamics, mechanisms, and interactions of biological macromolecules. We particularly encourage research employing computational approaches, including quantum mechanics (QM), Quantum Mechanics / Molecular Mechanics (QM/MM) methods, molecular dynamics (MD) simulations, enhanced sampling techniques, free energy perturbation (FEP), and related methodologies in combination with experimental techniques such as structural biology, enzymology, and biophysical characterization. These complementary approaches provide a deeper understanding of structure–function relationships, catalytic mechanisms, conformational changes, ligand recognition, and molecular interactions that underpin biological activity.Such mechanistic insights are instrumental in rational drug design, drug repurposing, enzyme engineering, and the identification of novel therapeutic targets. By revealing the molecular determinants of macromolecular function and inhibition, these studies contribute to the development of innovative strategies for treating human diseases and advancing biotechnology.This Research Topic welcomes submissions including, but not limited to:• Structural and atomistic insights into biological macromolecules• Active-site architecture and molecular recognition• Protein–ligand and drug–target interactions, including the role of key amino acid residues• Enzyme catalytic mechanisms investigated using QM and QM/MM approaches• Molecular dynamics simulations and enhanced sampling methods for biomolecular systems• Free energy calculations, including FEP and binding free-energy analyses• Mutational, conformational, and allosteric studies• Structure–function relationships in biological macromolecules• Computational approaches for rational drug design and ligand discovery• Experimental and computational studies of macromolecular inhibition• Computational tools, databases, and methodological advances for structural and molecular modeling of biological macromolecules Topic editors: Chandrabose Selvaraj, Emilia Pedone, Jung-Kul Lee, Sanjeev Kumar Singh Source: https://www.frontiersin.org/research-topics/83142/molecular-level-atomistic-and-structural-insights-on-biological-macromolecules-inhibition-and-dynamics-studies-volume-ii