active space methods 1electronic dynamics 1quantum computing 1reaction-center chemistry 1trapped-ion hardware 1
From the 1 of 2 linked papers with an AI index.
2 papers
quant-ph2026
A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model
Shintaro Maekawa, Takao Otsuka, Riku Masui +4
The paper presents a workflow that builds reduced Hamiltonians from SA-CASSCF calculations for a cytochrome P450‑inspired iron complex, maps them to quantum circuits, and runs mult…
cs.LG2025
HELM-BERT: A Transformer for Medium-sized Peptide Property Prediction
Seungeon Lee, Takuto Koyama, Itsuki Maeda +2
Therapeutic peptides have emerged as a pivotal modality in modern drug discovery, occupying a chemically and topologically rich space. While accurate prediction of their physicoche…