Author

Zhaoqian Su

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Open access Oct 2026

Decoding the Physical Mechanisms of Protein-Small Molecule Association by Multiscale Kinetic Monte-Carlo Simulations

Protein-small molecule association involves multiple recognition stages governed by distinct physical interactions, yet resolving their kinetic contributions remains computationally challenging. Here, we develop a multiscale Monte Carlo framework that combines an atomistic, conformationally flexible ligand with a coars...

Zhao-Qian Su, Ying-Hao Wu · bioRxiv · 0 citations

Open access Jun 2026

Inferring dynamic information from protein structures by Gaussian integrals and deep learning

Abstract Motivation Protein dynamics are central to function, but experiments and molecular dynamics (MD) simulations remain costly, low-throughput, and difficult to compare across protocols. Scalable structure-based methods are needed to infer dynamics from static protein structures. Results We present a deep learning...

F. Vilicich, Nicolás Bottino, Zhaoqian Su et al. · Bioinform. · 0 citations