A two-fold quantum embedding strategy combined with machine learning integrates accurate quantum-mechanical energies into free energy calculations for biomolecular complexes and analyzes requirements for quantum computers to enhance such modeling.
Reliably assessing the electronic structure of cytochrome p450 on today’s classical computers and tomor- row’s quantum computers
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How to use quantum computers for biomolecular free energies
A two-fold quantum embedding strategy combined with machine learning integrates accurate quantum-mechanical energies into free energy calculations for biomolecular complexes and analyzes requirements for quantum computers to enhance such modeling.