Strategies to model the near-solute solvent molecular density/polarization. - Pei-Kun Yang; Carmay Lim (J. Comput. Chem., 2009)

Discrepancy in the near-solute electric dipole moment calculated from the electric field. - Pei-Kun Yang (J. Comput. Chem., 2011)

Incorporating the excluded solvent volume and surface charges for computing solvation free energy. - Pei-Kun Yang (J. Comput. Chem., 2014)

A generic method of pose generation in molecular docking via quadratic unconstrained binary optimization. - Pei-Kun Yang; Jung-Hsin Lin (FedCSIS (Position Papers), 2024)

Comparative Evaluation of PyTorch, JAX, SciPy, and Neal for Solving QUBO Problems at Scale. - Pei-Kun Yang (CoRR, 2025)