Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking

Abstract 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 this problem with the quantum-amenable quadratic unconstrained binary optimization (QUBO) formalism. Our work...

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Bibliographic Details

Published in:	Scientific Reports
Main Authors:	J. Kyle Brubaker, Kyle E. C. Booth, Akihiko Arakawa, Fabian Furrer, Jayeeta Ghosh, Tsutomu Sato, Helmut G. Katzgraber
Format:	Article
Language:	English
Published:	Nature Portfolio 2025-07-01
Online Access:	https://doi.org/10.1038/s41598-025-05565-1