RNA-Protein Complex Refinement using AI Modeling and Docking

This study presents an efficient technique for refining protein-RNA complexes using AI-based modeling and flexible docking. The method, utilizing parallel cascade selection molecular dynamics (PaCS-MD), accelerates conformational sampling of flexible RNA regions and produces high-quality complex models. Experimental validation demonstrates its superiority over template-based modeling, suggesting its potential for constructing complexes with non-canonical RNA-protein interactions.


A Structural Refinement Technique for Protein-RNA Complexes Using a Combination of AI-based Modeling and Flexible Docking: A Study of Musashi-1 Protein
Nitchakan Darai, Kowit Hengphasatporn, Peter Wolschann, Michael T. Wolfinger, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
B. Chem. Soc. Jpn. (2023)

Posted by Michael T. Wolfinger on . updated