5 papers
Quantum Algorithm for Protein Side-Chain Optimisation: Comparing Quantum to Classical Methods
Anastasia Agathangelou, Dilhan Manawadu, Ivano Tavernelli
Modelling and predicting protein configurations is crucial for advancing drug discovery, enabling the design of treatments for life-threatening diseases. A critical aspect of this…
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
Encoding molecular structures in quantum machine learning
Choy Boy, Edoardo Altamura, Dilhan Manawadu +3
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are gen…
Boosted Imaginary Time Evolution of Matrix Product States
Benjamin C. B. Symons, Dilhan Manawadu, David Galvin +1
In this work, we consider the imaginary time evolution of matrix product states. We present a novel quantum-inspired classical method that, when combined with time evolving block d…
Photoexcited state dynamics and singlet fission in carotenoids
Dilhan Manawadu, Timothy N. Georges, William Barford
We describe our dynamical simulations of the excited states of the carotenoid, neurosporene, following its photoexcitation into the 'bright' (nominally ) state. We employ…