429 citations · 996 across the 12 of their papers we have counts for
12 papers
Nonadiabatic nuclear-electron dynamics: a quantum computing approach
Arseny Kovyrshin, Mårten Skogh, Lars Tornberg +6
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a pert…
A Quantum Computing Implementation of Nuclear-Electronic Orbital (NEO) Theory: Towards an Exact pre-Born-Oppenheimer Formulation of Molecular Quantum Systems
Arseny Kovyrshin, Mårten Skogh, Anders Broo +4
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists…
Accelerating Inhibitor Discovery With A Deep Generative Foundation Model: Validation for SARS-CoV-2 Drug Targets
Vijil Chenthamarakshan, Samuel C. Hoffman, C. David Owen +17
The discovery of novel inhibitor molecules for emerging drug-target proteins is widely acknowledged as a challenging inverse design problem: Exhaustive exploration of the vast chem…
Coarse grained intermolecular interactions on quantum processors
Lewis W. Anderson, Martin Kiffner, Panagiotis Kl. Barkoutsos +3
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations…
Network Topology in Water Nanoconfined between Phospholipid Membranes
Fausto Martelli, Jason Crain, Giancarlo Franzese
Water provides the driving force for the assembly and stability of many cellular components. Despite its impact on biological functions, a nanoscale understanding of the relationsh…
Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics
Payel Das, Tom Sercu, Kahini Wadhawan +12
De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints, e.g., high broad-spectrum potency and low toxicity. We propose CLaSS (Controlled La…