Molecular docking in organic, inorganic, and hybrid systems: a tutorial review.

ABSTRACT: Molecular docking simulation is a very popular and well-established computational approach and has been extensively used to understand molecular interactions between a natural organic molecule (ideally taken as a receptor) such as an enzyme, protein, DNA, RNA and a natural or synthetic organic/inorganic molecule (considered as a ligand). But the implementation of docking ideas to synthetic organic, inorganic, or hybrid systems is very limited with respect to their use as a receptor despite their huge popularity in different experimental systems. In this context, molecular docking can be an efficient computational tool for understanding the role of intermolecular interactions in hybrid systems that can help in designing materials on mesoscale for different applications. The current review f

SUBMITTER: Mohanty M 

PROVIDER: S-EPMC10243279 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature