A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
Man, Wei Yang, Tai-Sung Lee, and Junmei Wang
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Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
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A Quantum Multi-Programming Framework to Maximize Quantum Resources for the LUCJ Ansatz
A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
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Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.