5 papers · 1 filter
Quantum Encoding of Three-Dimensional Ligand Poses for Exhaustive Configuration Enumeration
Pei-Kun Yang
Classical molecular docking is fundamentally constrained by the combinatorial growth of ligand translational and rotational degrees of freedom, rendering exhaustive pose enumeratio…
Quantum Convolutional Neural Network with Nonlinear Effects and Barren Plateau Mitigation
Pei-Kun Yang
Quantum neural networks (QNNs) leverage quantum entanglement and superposition to enable large-scale parallel linear computation, offering a potential solution to the scalability l…
Quantum Machine Learning for Predicting Binding Free Energies in Structure-Based Virtual Screening
Pei-Kun Yang
In structure-based virtual screening, it is often necessary to evaluate the binding free energy of protein-ligand complexes by considering not only molecular conformations but also…
Quantum Convolution for Structure-Based Virtual Screening
Pei-Kun Yang
Structure-based virtual screening (SBVS) is a key computational strategy for identifying potential drug candidates by estimating the binding free energies (delta G_bind) of protein…
Quantum Algorithm for Structure-Based Virtual Drug Screening Using Classical Force Fields
Pei-Kun Yang
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possi…