Research Fellow, University of Birmingham — computational chemistry and AI/ML for sustainable polymers
I'm a Research Fellow in the Scanlon Materials Theory Group at the University of Birmingham. I develop computational and machine-learning methods for sustainable polymer design and predicting environmental biodegradability.
With a background in theoretical physics and chemistry, I also study how quantum effects influence biochemical reactions and how molecular complexity can help us understand living systems. I build and contribute to open-source tools that connect these questions to practical simulations and data analysis.
- Sustainable polymers: molecular simulation, AI/ML and environmental biodegradability.
- Biological systems: nuclear quantum effects, proton transfer, DNA mutations and protein folding.
- Assembly theory: molecular complexity, biochemical reaction networks and life detection.
- Materials modelling: amorphous structures, interfaces and photovoltaic materials.
| Project | Description |
|---|---|
| openmmpolymer | Build and equilibrate polymer melts and blends from monomer SMILES, then analyse structural, thermal and mechanical properties with OpenMM. |
| AmorphGen | Generate amorphous structures and ensembles using random placement, melt-quench simulations or hybrid workflows. |
| solphin | Prepare and analyse VASP or CASTEP calculations to assess optical absorption and photovoltaic efficiency limits. |
| vasp-interactive | ASE calculator for interactive VASP calculations, reusing electronic states through stream and socket interfaces. |
| Project | Description |
|---|---|
| reactiontools | Connect ASE reaction-path calculations, transition-state searches and PLUMED enhanced sampling with reusable analysis and plotting tools. |
| autopcet | Calculate nonadiabatic proton-coupled electron-transfer rates and kinetic isotope effects, with ASE/ORCA scans and vibronic analysis. |
| openmmnqe | Run OpenMM molecular dynamics with nuclear quantum effects using ring-polymer dynamics and adaptive quantum thermal baths, with isotope and rate-analysis workflows. |
| openmmqmmm | Couple ORCA and OpenMM for electrostatically embedded QM/MM, with ASE integration and nuclear quantum-effect workflows. |
| nqetools | Set up i-PI nuclear quantum-effect calculations and analyse instanton rates, tunnelling corrections and kinetic isotope effects. |
| forcefill | Generate validated OpenMM force-field XML for ligands and unmatched residues using GAFF, OpenFF, Espaloma or supplied CGenFF parameters. |
| HEOM.jl | Model phase-space quantum dynamics in Julia using Wigner–Moyal, hierarchical equations of motion and Caldeira–Leggett approaches. |
| Project | Description |
|---|---|
| assemblytheorytools | Calculate assembly indices and bounds for molecules, graphs and strings; compare shared structure and visualise assembly pathways through a common Python interface. |
| assemblycfg | Compute upper and lower bounds on string and molecular assembly indices, with RePair assembly pathways. |
| CBRdb | Curated KEGG and ATLAS compounds and reactions, with chemical and thermodynamic properties for biochemical reaction and metabolic-network analysis. |
The ELIFE-ASU tools are collaborative projects from my time with the Emergence of Life group at Arizona State University. AmorphGen and solphin are collaborative projects with the Scanlon Materials Theory Group at Birmingham. I also contribute to the group's vasp-interactive fork of the original calculator.
An assembly index measures the fewest joining steps needed to construct an object from elementary parts, allowing previously built intermediates to be reused. Learn more about assembly theory.
| Year | Title | Journal |
|---|---|---|
| 2026 | CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis | ACS Synthetic Biology |
| 2025 | Understanding water behaviour on 2D material interfaces through single-molecule motion on h-BN and graphene | Nature Communications |
| 2025 | Proton transfer in methylated G–C: nuclear quantum effects and water-assisted hopping | Physical Chemistry Chemical Physics |
| 2024 | Measuring Molecular Complexity | ACS Central Science |
| 2023 | Multiscale simulations reveal the role of PcrA helicase in protecting against spontaneous point mutations in DNA | Scientific Reports |
| 2022 | An open quantum systems approach to proton tunnelling in DNA | Communications Physics |
| 2021 | Quantum biology: An update and perspective | Quantum Reports |
| Year | Title | Status |
|---|---|---|
| 2026 | Assembly Spaces: Formal Definitions and Fast Methods for Approximating Assembly Indices | Preprint |
| 2026 | Deep-time consistency in proteome elemental composition across cellular and viral life | Preprint |
| 2026 | Searching for Life-As-We-Don't-Know-It: Mission-relevant Application of Assembly Theory for Exoplanet Life Detection | White paper |
| 2025 | The Emergence of Chirality from Metabolism | Preprint |
Full publication list on Google Scholar
- Website • louieslocombe.github.io
- University • Birmingham research profile
- Email • l.slocombe (at) bham.ac.uk
- X • @louieslocombe
- ResearchGate • Louie Slocombe
- ORCID • 0000-0002-6986-5526