2 papers
quant-ph2025
Supramolecular approach-based intermolecular interaction energy calculations using quantum phase estimation algorithm
Yuhei Tachi, Akihiko Arakawa, Taisei Osawa +2
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate…
q-bio.BM2024
Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking
J. Kyle Brubaker, Kyle E. C. Booth, Akihiko Arakawa +4
The peptide-protein docking problem is an important problem in structural biology that facilitates rational and efficient drug design. In this work, we explore modeling and solving…