Attribution | PIM-NEBS

Members	Team Leader	Project Design	AI Screening	Docking Design	Wet-Lab Work	Activity Assays	MD Simulation	PRS Analysis	Quantum Chemistry	Wiki	Presentation	Poster
Nianyi Cheng	●	●			●	●	●			●
Xiaofan Luo	●		●		●	●					●	●
Jiayu Wang	●	●		●					●	●	●
Atita Sartsasi	●			●	●			●			●	●
Siqi Ding			●	●				●			●
Ratchakrit Chumchuwat		●				●					●	●
Flora Da				●	●	●				●
Yifan Chen					●	●			●		●
Haoran Luo		●					●			●	●
Maoyuan Sun					●	●				●	●
Ziyu Zhong		●				●				●		●
Bohang Gan		●				●				●		●
Yueyang Du		●			●					●		●
Jiahua Wang					●	●					●	●
Gao Yishan					●	●		●	●
Xinglin Zhang			●	●			●	●
Peilin Zhu				●	●	●				●

Supervisor & Advisors

Guidance and responsibilities

The project connects AI-guided mutation discovery, active-site docking, experimental PET-film activity assays, and mechanistic diagnosis through MD, PRS analysis, quantum chemistry, and DIAS. The supervisor and advisors supported the team by keeping these parts scientifically connected.

Supervisor

Jiayi Li

Provided overall scientific supervision for the computational chemistry and structural bioinformatics parts of the project. Guided the mechanistic framing of PET hydrolase evolution, including catalytic-state design, quantum-chemical interpretation, transition-state analysis, and the connection between computational descriptors and experimentally validated activity.

Advisor

Qingxin Ma

Advised the life-science and experimental interpretation of the project. Helped the team keep the PET hydrolase workflow grounded in biological function, enzyme behavior, PET-film hydrolysis, product analysis, and the practical limits of translating computational candidates into experimentally meaningful variants.

Advisor

Chenming Jin

Supported data-driven and modeling-related work, especially the link between AI screening, docking design, molecular simulation, PRS analysis, and project documentation. Helped the team interpret computational outputs as mechanistic evidence rather than as a single activity score.