2 papers
quant-ph2024
Efficient molecular conformation generation with quantum-inspired algorithm
Yunting Li, Xiaopeng Cui, Zhaoping Xiong +7
Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quant…
physics.chem-ph2024
Quantum molecular docking with quantum-inspired algorithm
Yunting Li, Xiaopeng Cui, Zhaoping Xiong +5
Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpre…