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…
Simulating high-accuracy nuclear motion Hamiltonians using discrete variable representation and Walsh-Hadamard QROM on fault-tolerant quantum computers
MichaÅ Szczepanik, Ãkos Nagy, Emil Å»ak
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and g…
Decoherence from the light bending interaction
T. Bazylewicz, M. Szczepanik, J. KÅos +1
We analyse a decoherence effect, caused by the gravitational interaction between a massive body and the electromagnetic field. Assuming a quantum version of the light bending inter…
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…