Embedded Files
A sleek, lightweight web utility designed to help users efficiently edit large sets of images. With PictaPak, you can simultaneously resize, crop, and compress photos—trading quality for file size reduction. Ideal for image-heavy workflows, this tool accelerates productivity for content creators, developers, and anyone looking to manage images at scale.
ML-Driven Drug Discovery
Systematic study on applying machine learning methods - Elastic Net (ENET), Random Forest (RF), Gradient Boosting Machine (GBM), Multi-layer Perceptron (MLP), Gaussian Process Regressor (GPR) - to accelerate TYK2-inhibitor protein-ligand free energy calculations. Source code and dataset available are open-sourced on GitHub.
Cite: Optimizing active learning for free energy calculations, J Thompson, W P Patricks, J A Feng, N A Pabon, H Xu, B B Goldman, ... & F York, Artificial Intelligence in the Life Sciences, 2022
Small Molecule Docking
Computational simulations to reveal how chiral cysteine attached to nanoparticle selects DOPA (related to dopamine) through matching hydrogen bonds.
Cite: Mesoporous encapsulated chiral nanogold for use in enantioselective reactions, Y Zhou, H Sun, H Xu, S Matysiak, J Ren, X Qu, Angewandte Chemie
Hydrogel Network Structure
Studies the effect of protonation on chitosan hydrogel network structure formation, and develops molecular model that fits well with experimentally-measured structural and mechanical properties.
Cite: Effect of pH on chitosan hydrogel polymer network structure, H Xu, S Matysiak, Chemical Communications
Ligand-Driven Self-Assembly
Computationally simulates the effect of ligand size on shaping clusters on the cell membrane surface.
Cite: Influence of Monovalent Cation Size on Nanodomain Formation in Anionic–Zwitterionic Mixed Bilayers, SJ Ganesan, H Xu, S Matysiak (co-first author)
Membrane Peptide Folding
Develops proxy models to simulate Alzheimer's pathological peptide with order of magnitude improvement in computational efficiency.
Cite: Effect of lipid head group interactions on membrane properties and membrane-induced cationic β-hairpin folding, SJ Ganesan, H Xu, S Matysiak, (co-first author)
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