Molecular Mechanisms in Biology: Integrating Computational Modeling, Artificial Intelligence, and Experimental Approaches

Understanding the molecular mechanisms that govern biological function requires an interdisciplinary approach that connects molecular-level insights with experimental observations. Recent advances in computational modeling, artificial intelligence, and experimental biochemistry have transformed our ability to investigate complex biological systems, providing unprecedented opportunities to explore biomolecular structure, dynamics, interactions, and reaction mechanisms.This Research Topic aims to highlight emerging interdisciplinary approaches that integrate computational and experimental strategies to advance our understanding of molecular processes underlying biological function. We welcome contributions that employ computational modeling, quantum chemical approaches, molecular simulations, artificial intelligence, and experimental methodologies to investigate biomolecules across multiple scales.The Research Topic encourages studies exploring the relationship between molecular structure, dynamics, and biological activity, including mechanistic investigations of enzymes, proteins, nucleic acids, and biomolecular complexes. Research combining computational predictions with experimental validation is particularly encouraged, while complementary computational or experimental studies providing new molecular insights are also welcomed.Topics of interest include, but are not limited to:• Quantum mechanical (QM) calculations and QM/MM approaches for investigating biological reaction mechanisms • Molecular dynamics simulations and enhanced sampling approaches for studying biomolecular structure and dynamics • Computational studies of enzyme catalysis, molecular recognition, and biomolecular interactions • Mechanistic studies of natural and engineered enzymes, including catalytic reactions and protein design • Artificial intelligence and machine learning approaches in molecular biochemistry, biomolecular prediction, and discovery • Protein structure, folding, dynamics, evolution, and engineering • Computational and experimental approaches for drug discovery and therapeutic development • Structural biology, biochemical characterization, and biophysical approaches • Molecular mechanisms of nucleic acids and genome-editing systems, including CRISPR-associated proteins • Integrative approaches combining computational modeling, artificial intelligence, and experimental validation This Research Topic aims to bring together researchers from computational chemistry, artificial intelligence, biochemistry, molecular biology, structural biology, and related disciplines to foster collaborations and showcase innovative approaches for understanding molecular mechanisms in biology. Topic editors: Vindi Mahesha Jayasinghe-Arachchige, Liang-Jun Yan, Shouy Wang Source: https://www.frontiersin.org/research-topics/84656/molecular-mechanisms-in-biology-integrating-computational-modeling-artificial-intelligence-and-experimental-approaches