5 papers
BCover: An Electronic Structure-Based Scoring Suite for Reaction-Aware Covalent Docking
Emil Zak, MichaÅ Szczepanik
Covalent virtual screening requires ranking compounds according to both noncovalent recognition and their ability to adopt a reaction-competent geometry with an appropriately react…
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
Linn Evenseth, Kamil Galewski, Witold Jarnicki +6
We present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements…
Higher order tensor factorizations for block encoding vibrational and vibronic Hamiltonians
Hirsh Kamakari, Emil Zak
Fault tolerant quantum simulation via the phase estimation algorithm and qubitization has a T-gate count that scales proportionally to the 1-norm of the Hamiltonian, the cost of bl…
Utilizing redundancies in Qubit Hilbert Space to reduce entangling gate counts in the Unitary Vibrational Coupled-Cluster Method
Michal Szczepanik, Emil Zak
We present a new method for state preparation using the Unitary Vibrational Coupled-Cluster (UVCC) technique. Our approach utilizes redundancies in the Hilbert space in the direct…
Simultaneously optimizing symmetry shifts and tensor factorizations for cost-efficient Fault-Tolerant Quantum Simulations of electronic Hamiltonians
Konrad Deka, Emil Zak
In fault-tolerant quantum computing, the cost of calculating Hamiltonian eigenvalues using the quantum phase estimation algorithm is proportional to the constant scaling the Hamilt…