activity
20242026
most citedCrossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes

1 citations · 2 across the 15 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

physics.chem-ph2026

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…

physics.chem-ph2025

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…