Dr Marius Bothe
Computational Chemistry & Informatics, Astex Pharmaceuticals and Riverlane
Computational Chemistry & Informatics, Astex Pharmaceuticals and Riverlane
Computational methods are nowadays firmly embedded in rational drug discovery, allowing for efficient design and screening of potential drug candidates. However, the computational resource demands usually make exact simulations based on first principles impractical and afford the use of approximations that can miss important features. One candidate for overcoming limitations is the emerging field of quantum computing, which has the potential to substantially outperform classical computers on difficult calculations. At Astex I work to apply quantum algorithms to problems relevant to the pharmaceutical industry, with the final aim of enabling faster drug development through the use of quantum computers.
Ivanov et al; “Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set”, J. Chem. Theory Comput., 2025; https://doi.org/10.1021/acs.jctc.5c00551
Georges et al; “Quantum Simulations of Chemistry in First Quantization with any Basis Set”, npj Quantum Information, 2025. https://doi.org/10.1038/s41534-025-00987-1
