Quantum computing is an emerging technology that promises to revolutionise quantum chemistry. Due to the quantum characteristics of the qubits in the quantum processing unit, the QPU, scaling limitations or challenges in the treatment of the multiconfigurational nature of the wavefunction of classical quantum chemistry approaches can be overcome. This joint postdoc project between Astex and the quantum computing software start-up, Riverlane, explored how computer-aided drug design could benefit from quantum computing. Specifically, Nicole focused on the evaluation of how drugs interact with their targets and how the classical QM/MM approaches could be extended.
Nicole Holzmann is currently working as a Manager (Quantum Science) at Riverlane.
Blunt et al., “Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications”; J Chem Theory Comput 2022 https://doi.org/10.1021/acs.jctc.2c00574
Izsák et al., “Quantum computing in pharma: A multilayer embedding approach for near future applications”; J. Comput. Chem. 2022 https://doi.org/10.1002/jcc.26958