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

Everything in a living organism relies on biological macromolecules, which have the role of enzymatic chemical transformations, formation of structures, transportation, catalysis, and regulation of biological processes. They are complex biological structures that require an atomistic understanding. A molecular understanding of biological macromolecules has had a massive impact on the pharmaceutical, biotechnological, and chemical industries. Specifically, new enzymatic structures are being discovered through various experimental and computational methods, by describing an atomistic-level insight into function, mechanism, role in reactions and their inhibition. Those atom-level illustrations are mainly focused through enzyme kinetics, enzyme inhibition, mutational and conformational analysis through quantum mechanical and molecular dynamics methods.

The main goal of this article collection is to bring insightful information of atomistic mechanisms and explore functions of the biological macromolecule, using atom level calculations e.g., Quantum Mechanics, FEP calculations, molecular dynamics simulations and other experimental methods. These techniques help to give an understanding of a macromolecular structures relationship to its function. The structure and function combined often proves to be be crucial in designing a new drug, and/or drug repurposing. Revealing the atomic information of the macromolecule will shed a light on the discovery of potential and novel agonists or antagonists, thus leading to the development of a potential drug candidate to treat various diseases.

This Research Topic welcomes the submission of research including but not limited to:

-Active site features in molecular recognition
-Drug-protein interactions describing the role of active site amino acids
-Enzyme kinetic mechanisms through QM & QM/MM calculations
-Free energy perturbation and mutational studies
-Molecular dynamics simulations for macromolecular systems
-Role of atomic partial charges in macromolecular and drug chemistry
-Tools and Database of structural insights on biological macromolecules