Author

Yasushi Okuno

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Preprint Jul 2026

A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model

A dynamics-based framework for assessing active-space-derived reduced Hamiltonians is established and chemically interpretable multistate electronic dynamics on current trapped-ion hardware is demonstrated.

Shintaro Maekawa, Takao Otsuka, Riku Masui et al. · 0 citations

Open access Jul 2026

HELM-BERT: Topology-Aware Representations for Chemically Modified Peptides

These findings suggest that pretraining directly on notation that makes structural constraints explicit offers a transferable strategy for biomolecular modalities that fall between small-molecule chemistry and protein sequence.

Seungeon Lee, Takuto Koyama, Itsuki Maeda et al. · Journal of Chemical Informat... · 0 citations