3 papers
quant-ph2026
Protein-Ligand Free Energy Perturbation on Quantum Hardware
Zhen Li, Milana Bazayeva, Thaddeus Pellegrini +6
The use of free energy perturbation (FEP) methods to study protein-ligand complexes is one of the most important tools in structure-based drug design. Because FEP methods typically…
quant-ph2026
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang +7
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow…
quant-ph2025
Domain-Aware Quantum Circuit for QML
Gurinder Singh, Thaddeus Pellegrini, Kenneth M. Merz
Designing parameterized quantum circuits (PQCs) that are expressive, trainable, and robust to hardware noise is a central challenge for quantum machine learning (QML) on noisy inte…