Postdoctoral researcher & lab manager, University of Birmingham — computational chemistry for biological systems and materials
I'm a postdoctoral researcher and lab manager at the University of Birmingham. I develop computational tools to study chemical reactions, biological systems and materials, drawing on a background in theoretical physics and chemistry. My work spans nuclear quantum effects, molecular complexity, sustainable polymers and materials modelling.
- Nuclear quantum effects in biochemical reactions
- DNA mutations
- Protein folding
- Assembly theory and molecular complexity
- Life detection
- Sustainable polymers and molecular simulation
- Amorphous structures and photovoltaic materials
| Year | Title | Venue |
|---|---|---|
| 2026 | Assembly Spaces: Formal Definitions and Fast Methods for Approximating Assembly Indices | arXiv (preprint) |
| 2026 | CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis | ACS Synthetic Biology |
| 2026 | Deep-time consistency in proteome elemental composition across cellular and viral life | arXiv (preprint) |
| 2026 | Searching for Life-As-We-Don't-Know-It: Mission-relevant Application of Assembly Theory for Exoplanet Life Detection | arXiv (white paper) |
| 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 |
| 2025 | The Emergence of Chirality from Metabolism | arXiv (preprint) |
| 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 |
Full list on Google Scholar
| Project | Description |
|---|---|
| CBRdb | Curated biochemical compounds and reactions from KEGG and ATLAS, with chemical properties for reaction and metabolic-network analysis. |
| assemblytheorytools | Calculate molecular, graph and string assembly indices and bounds, analyse joint assembly, and visualise pathways through a common Python interface. |
| AmorphGen | Generate amorphous structures and ensembles from compositions or crystals using random placement, melt-quench simulations and multiple calculator backends. |
| reactiontools | Connect endpoint preparation, nudged elastic band calculations, transition-state searches and reaction-path analysis through calculator-agnostic ASE workflows. |
| forcefill | Prepare missing ligand parameters for OpenMM using established parameterisation backends, with input checks and reusable force-field XML files. |
| solphin | Screen photovoltaic materials using VASP or CASTEP calculations, optical absorption analysis and several efficiency figures of merit. |
| openmmpolymer | Build polymer chains from monomer SMILES, prepare and equilibrate melts, and analyse their structural, thermal and mechanical properties with OpenMM. |
| HEOM.jl | Julia code for phase-space modelling of open quantum systems using hierarchical equations of motion. |
| Project | Description |
|---|---|
| autopcet | Calculate nonadiabatic proton-coupled electron-transfer rates, kinetic isotope effects and contributions from individual vibronic states. |
| 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 OpenMM and ORCA for QM/MM calculations, with ASE integration and interfaces to nuclear quantum-effect workflows. |
| nqetools | Set up i-PI nuclear quantum-effect calculations and analyse instanton rates and tunnelling corrections. |
| assemblycfg | Quickly compute upper bounds on string and molecular assembly indices using the RePair grammar algorithm, with assembly-path output. |
| vasp-interactive | ASE calculator for interactive VASP calculations, reusing electronic states through stream and socket interfaces. |
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.
Assembly theory quantifies the complexity of an object by the minimal number of steps needed to build it from fundamental building blocks — treating objects not as simple particles but as entities defined by their possible formation histories, and giving a measure of how much selection was required to produce them.
- Website • louieslocombe.github.io
- Email • l.slocombe (at) bham.ac.uk
- X • @louieslocombe
- ResearchGate • Louie Slocombe
- ORCiD • 0000-0002-6986-5526