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What is Energy Decomposition in Protein-Ligand Binding about?

This article presents a new method for analyzing protein-ligand interactions using a multilayer molecules-in-molecules (MIM) fragmentation approach, which allows for accurate energy decomposition at a lower computational cost. The study focuses on 22 thrombin inhibitors, demonstrating a good correlation between calculated binding affinities and experimental data, highlighting the importance of residue-specific interactions in drug design. The method provides insights into both obvious and nonobvious interac

Author

ermisbetul

Language

EN