We are pleased to share our new publication in Journal of Chemical Information and Modeling, entitled: “A Practical Covariance-Based Method for Efficient Detection of Protein–Protein Attractive and Repulsive Interactions in Molecular Dynamics Simulations.”

Our method combines correlated residue motions, spatial filtering, and interaction classification to identify attractive and repulsive interactions across protein interfaces. Demonstrated with nanobody–spike complexes, the workflow helps focus analysis on relevant interacting regions in large molecular dynamics datasets and makes interface changes easier to interpret.

Citation
Golcuk, M., Gur, M. (2025). A Practical Covariance-Based Method for Efficient Detection of Protein–Protein Attractive and Repulsive Interactions in Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 65(19), 9865-9870. (IF: 6.4; 5-year IF: 6.9)

View the publication
https://doi.org/10.1021/acs.jcim.5c01725