Latest Advances in Computational Chemistry and Molecular Docking for Biological Macromolecules

Dear Colleagues,

In recent decades, the application of computational chemistry in biochemical and biomolecular sciences has progressively grown with significant developments in methodology, software, and computer hardware. Computational chemistry methods range from molecular mechanics (MM) and molecular dynamics (MD) calculations based on approximate classical potentials to ab initio approaches based on quantum chemistry. By providing insight into the systems under study at the atomic level, computational chemistry is used to rationalize the experimentally obtained data, but also to guide future experiments by predicting some new features and behaviors.

Molecular docking is a simplified form of MM and MD calculations used to search for the most energetically and geometrically suitable complex between two or more molecules, e.g., ligands and proteins. Therefore, it plays an important and irreplaceable role in rational drug design. Although originally developed and used as a stand-alone method, docking is now mostly employed in combination with other computational methods as part of integrated workflows to improve search accuracy.

This Special Issue is dedicated to presenting the results of recent developments in the methods and application of computational chemistry techniques for studying the structure, dynamics, and function of biological macromolecules. Of particular interest are computational methods aimed at understanding the formation of intermolecular complexes and providing an efficient tool for the discovery of novel protein-targeted drugs.

Dr. Antonija Tomić
Prof. Dr. Snezana Agatonovic-Kustrin
Dr. Dejan Agić
Guest Editors

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