Yichao Wu

MDClaw ensures auditable molecular dynamics simulations by AI agents through validation tools and a DAG, improving reliability on benchmark datasets.

The paper introduces AlloQuant, a computational tool that quantifies kinase regulation by analyzing structural ensembles, and demonstrates its application to CDK1 and CSK to reveal distinct conformational mechanisms of activation.

This study uses molecular dynamics to uncover binding pathways of a peptide to a kinase, identifying key intermediate states and guiding interactions.