Molecular & materials simulation
Using atomistic and coarse-grained molecular dynamics to investigate proteins, polymers and biomaterials, and connect molecular behaviour to structure and properties.
Computational scientist · London, UK
Exploring molecules.
Building tools.
Discovering materials.
I’m a postdoctoral researcher at King’s College London, working at the intersection of atomistic simulation, scientific software and AI for science.
Atomistic simulationScientific softwareAI for science
01 / Bio
From molecular mechanisms to materials discovery.
I am a Postdoctoral Research Associate in the Martin-Martinez Lab at King’s College London, working with Dr Francisco J. Martin-Martinez on computational methods for polymer and biomaterial discovery.
I completed my PhD in Computational Physics at King’s, supervised by Prof. Christian D. Lorenz and Prof. Martin B. Ulmschneider. My doctoral research used multiscale molecular simulations to investigate membrane-protein structure, dynamics and disease-associated mechanisms.
My background also includes an MSc in Biochemistry and Molecular Biology from the University of Science and Technology of China and a BSc from Anhui University.
02 / Research
Current directions
Connecting molecular insight
with reproducible computation.
Scientific software & workflows
Developing automated, reproducible workflows for molecular construction, force-field parameterisation, high-throughput simulation and trajectory analysis on HPC systems.
AI for materials discovery
Working towards platforms that connect molecular dynamics, DFT-generated data, machine-learning interatomic potentials and active learning for materials discovery.
03 / Featured project
iPHASimulator
An automated molecular simulation workflow for polyhydroxyalkanoate materials discovery.
The project is evolving from a simulation pipeline into a broader materials-discovery platform, with molecular construction, simulation preparation, high-throughput execution and analysis at its core.
Explore my GitHub01
Construct
Polymer structures
Force-field parameters
02
Simulate
Molecular dynamics
HPC workflows
03
Analyse
Trajectories
Molecular descriptors
04 / Publications
Selected work
Molecular mechanisms,
structural biology & simulation.
2025 · Journal of Chemical Information and Modeling
Mechanistic Disruption of the TREM2–DAP12 Transmembrane Complex by Alzheimer’s Disease Mutations: A Multiscale Simulation Study
- 2024
- 2021
Crystal Structure of the PDZ4 Domain of MAGI2 in Complex with PBM of ARMS Reveals a Canonical PDZ Recognition Mode
Neurochemistry International · Co-first author
- 2018
The Protective Effects of Selenium-Enriched Spirulina platensis on Chronic Alcohol-Induced Liver Injury in Mice
Food & Function · Co-first author
05 / Toolkit
Tools behind
the research.
Programming & scientific computing
Python · Bash · Git · Linux · HPC · SLURM
Molecular simulation & analysis
GROMACS · OpenMM · MDAnalysis · AmberTools · PyMOL · VMD
Data & machine learning
NumPy · Pandas · Matplotlib · scikit-learn
06 / Connect
Let’s talk science.
My professional interests span computational materials discovery, scientific machine learning and research software engineering.