5 papers
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…
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…
Improved parameter initialization for the (local) unitary cluster Jastrow ansatz
Wan-Hsuan Lin, Fangchun Liang, Mario Motta +3
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination o…
Quantum-Centric Alchemical Free Energy Calculations
Milana Bazayeva, Zhen Li, Danil Kaliakin +4
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration inter…
Implicit solvent sample-based quantum diagonalization
Danil Kaliakin, Akhil Shajan, Fangchun Liang +1
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent…