Undergraduate · Pharmaceutical Sciences

Ziheng Hu

Computational drug design×wet-lab protein engineering

BSc (Hons) Pharmaceutical Sciences candidate at Xi’an Jiaotong-Liverpool University. I build screening and simulation campaigns at the desk, and carry proteins from cloning to characterisation at the bench — with a manuscript under review and a first-author conference poster from these two threads.

Programme
BSc (Hons) Pharmaceutical Sciences
Dual degree
With University of Liverpool
Institution
Academy of Life and Natural Sciences, XJTLU
Period · Location
Sep 2023 – Jul 2027 (expected) · Suzhou, China
Portrait of Ziheng Hu
01 · About

I’m an undergraduate researcher in pharmaceutical sciences at Xi’an Jiaotong-Liverpool University, working across computational drug design and protein engineering — the two halves of modern biopharmaceutical research.

In the AI Therapeutics & Molecular Simulation Lab (ATOMs Lab), I took a protein target — myostatin (MSTN) — from sequence to prioritised small-molecule inhibitors: virtual screening, molecular docking, and binding free energy analysis. That work produced a paper now under review at the Journal of Chemical Information and Modeling, and left me with a question the computation alone couldn’t answer: how do you get the therapeutic — especially a protein — to its target cell?

That question is what my bench work answers. After a Summer Undergraduate Research Fellowship (SURF) with the XJTLU Peptide and Drug Research Group (XPad), I’m now a Final Year Project student there, engineering encapsulin nanoparticles for intracellular protein delivery and running the full wet-lab pipeline — cloning, expression, purification, and cell-based assays — myself.

BSc (Hons) Pharmaceutical Sciences

Academy of Life and Natural Sciences · Xi’an Jiaotong-Liverpool University (formerly Wisdom Lake Academy of Pharmacy)

Dual degree: Xi’an Jiaotong-Liverpool University & University of Liverpool

Sep 2023 – Jul 2027 (expected)Four-year programmeSuzhou, China
6/61Programme ranking · top 10%
First ClassProjected · overall 74% (Stages 1–3, UK scale)
2:1 → FirstStages 1–3 · 68% → 76% → 78%
Coursework highlights Chemistry for Pharmacy 92% · Introduction to Evolution and Genetics 90% · Drug Action 85% · Key Skills for Pharmaceutical Sciences II 83% · Advanced Chemistry for Pharmacy 82% · Pharmaceutical Analysis 82%
02 · Research Interests
01

Protein Therapeutics Design

Engineered binding proteins and protein nanoparticles, carried from computational design into wet-lab testing — a design–build–test cycle my current FYP runs end to end.

02

Computational Drug Design

Molecular dynamics, free-energy calculations, and virtual screening applied to real therapeutic targets. My MSTN work produced a manuscript now under review at JCIM.

03

Between Computation & Experiment

Predictions get tested, and results feed back into the next design round: my in silico work set the questions my bench work now answers — and vice versa.

04

Allosteric Regulation & Dynamics

How conformational dynamics shape protein function, and whether transient states are druggable — the question behind my MSTN activation-dynamics work.

03 · Research Experience

Undergraduate Researcher — Computer-Aided Drug Design

Apr 2025 – Jul 2026 · completed

Dry LabAI Therapeutics & Molecular Simulation Lab (ATOMs Lab) · XJTLU, Suzhou · Supervisor: Dr. Sijin Wu

  • Carried the computational campaign against myostatin (MSTN) end to end: structure-based drug design and molecular dynamics simulations of the receptor–ligand system.
  • Ran the virtual screening and molecular docking rounds that identified candidate inhibitors.
  • Explored PD-L1-directed PROTACs using molecular dynamics simulations, investigating how different linker designs modulate their conformational behaviour.
  • Quantified candidates with binding free energy analysis and protein–ligand stability assessment to prioritise leads.
  • Outcomes: co-authored manuscript under review at the Journal of Chemical Information and Modeling, plus a first-author poster at the 35th CCS Congress; this work won the Third Prize for Innovative Achievements at the 18th National Pharmaceutical Circles Forum.

Summer Undergraduate Research Fellow (SURF) — Protein Engineering

Jun 2026 – Aug 2026

Wet LabXJTLU Peptide and Drug Research Group (XPad) · XJTLU, Suzhou · Supervisors: Dr. Shining Loo & Dr. Antony Kam

  • Ran the wet-lab pipeline for protein engineering end to end: molecular cloning, expression, IMAC purification, and buffer exchange.
  • Produced recombinant proteins in bacterial expression systems and performed QC for downstream nanoparticle assembly.
  • Characterised products by SDS-PAGE and binding assays to confirm suitability for particle assembly.

Final Year Project — Protein Nanoparticle Engineering

Aug 2026 – Present

Wet LabXJTLU Peptide and Drug Research Group (XPad) · XJTLU, Suzhou · Supervisors: Dr. Shining Loo & Dr. Antony Kam

  • Re-engineering protease-driven encapsulin nanoparticles with dual orthogonal conjugation handles (Sortase A and SnoopLigase) for modular intracellular protein delivery.
  • Assembling cargo-loaded nanoparticles via TEV protease-triggered self-assembly, followed by surface functionalisation with affibody ligands and small-molecule labels.
  • Characterising particles by DLS, TEM, blue native gel, and HPLC-SEC; evaluating HER2-dependent cell penetration in HER2⁺ vs HER2⁻ cell lines.
04 · Research output
[1]Conference Poster

Mechanism of Action and Rational Design of Small-Molecule Inhibitors Targeting Myostatin

Ziheng Hu, Peirun Yang, Sijin Wu *

The 35th CCS Congress · Chinese Chemical Society · Chongqing · April 11–14, 2026
Symposium 26: Quantum and Classical Dynamics · Poster No. 26-P-022

[2]Journal ArticleUnder Review

Computational Exploration of ActRII-Coupled Conformational Dynamics during Myostatin Activation

Peirun Yang, Ziheng Hu, Panxi Xu, Xinyu He, Jiaxuan Wu, Xiaotian Kong, Bin Guo, Daiyun Huang, Chun Chan *, Jun Yang *, Sijin Wu *

Journal of Chemical Information and Modeling · under review

05 · Skills & Tools

Experimental

Fmoc Solid-Phase Peptide Synthesis (SPPS)Enzymatic Protein LigationRecombinant Protein ExpressionFPLCIMACSECBinding AssaysSDS-PAGEWestern BlotBN-PAGEDLSTEMHPLC

Computational

Structure-Based Drug Design (SBDD)Fragment-Based Drug Design (FBDD)Molecular DockingVirtual ScreeningMolecular Dynamics (MD) SimulationIntermolecular Interaction AnalysisBinding Free EnergyMM/PB(GB)SA

Software

PythonLinuxSlurmPyMOLUCSF ChimeraXMODELLERChemDrawMOEOpen BabelRDKitAutoDock SuiteHDOCKDiscovery StudioSchrödinger SuiteGROMACSAmber MDAlphaFold2ImageJImage LabGraphPad PrismOriginPro
06 · Honours & Awards
2026

Third Prize for Innovative AchievementsNational Award

The 18th National Pharmaceutical Circles Forum

2026

Summer Undergraduate Research Fellowship (SURF)Excellent Poster

Xi’an Jiaotong-Liverpool University · Summer 2026

2026

Dean’s List, Academic Year 2025–2026

XJTLU · Top 10% by academic performance

2025

Dean’s List, Academic Year 2024–2025

XJTLU · Top 10% by academic performance

07 · Contact

Email

···Academic
···Personal