Xinyu Gu

Early-Enrichment Hit Discovery via Reversible-Work c(t) Estimation in Metadynamics (CTMD)

This paper introduces CTMD, a physics-based method for early enrichment in virtual screening that outperforms approximate scoring functions and AI-based co-folding methods while being fast and transferable.

A structural dynamics model for how CPEB3 binding to SUMO2 can regulate translational control in dendritic spines

This paper proposes a computational model showing how CPEB3-SUMO2 interactions regulate translational control in dendritic spines by shifting mRNA binding equilibrium.

OpenAWSEM with Open3SPN2: a fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations

This paper introduces OpenAWSEM and Open3SPN2, GPU-accelerated coarse-grained simulation tools for proteins and DNA, enabling faster and more flexible modeling of biomolecular systems.