A new interface connects AMBER/QUICK with FCI and quantum-centric SQD solvers, enabling alchemical free energy corrections and the first use of SQD nuclear gradients.
Role of Molecular Dynamics and Related Methods in Drug Discovery
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Quantum-Centric Alchemical Free Energy Calculations
A new interface connects AMBER/QUICK with FCI and quantum-centric SQD solvers, enabling alchemical free energy corrections and the first use of SQD nuclear gradients.