4 papers
Quantum Computing Enabled ab initio Molecular Dynamics Simulations
Susanta Das, Subhamoy Bhowmik, Zhen Li +4
We demonstrate a quantum-classical workflow for ab initio molecular dynamics (AIMD) in which quantum measurements from a chemistry-inspired LUCJ ansatz are post-processed using Sam…
Quantum Computations on Fusion Blanket Molten Salts
Susanta Das, Thiago J. Pinheiro Dos Santos, Subhamoy Bhowmik +14
Molten salts such as FLiBe (2LiF--BeF) are leading blanket materials for breeding and recovering tritium in fusion reactors. Predicting tritium speciation requires accurate ele…
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…
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…