Related papers: Molecular Docking with Gaussian Boson Sampling

Gaussian Boson Sampling (GBS) exhibits a unique ability to solve graph problems, such as finding cliques in complex graphs. It is noteworthy that many drug discovery tasks can be viewed as the clique-finding process, making them potentially…

Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide…

Molecular docking is a critical computational method in drug discovery used to predict the binding conformation and orientation of a ligand within a protein's binding site. Mapping this challenge onto a graph-based problem, specifically the…

New computational strategies, such as molecular docking, are emerging to speed up the drug discovery process. This method predicts the activity of molecules at the binding site of proteins, helping to select the ones that exhibit desirable…

Boson Sampling has emerged as a tool to explore the advantages of quantum over classical computers as it does not require a universal control over the quantum system, which favours current photonic experimental platforms.Here, we introduce…

Gaussian boson sampling is a model of photonic quantum computing that has attracted attention as a platform for building quantum devices capable of performing tasks that are out of reach for classical devices. There is therefore significant…

Molecular docking is a major element in drug discovery and design. It enables the prediction of ligand-protein interactions by simulating the binding of small molecules to proteins. Despite the availability of numerous docking algorithms,…

Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum…

BosonSampling is a quantum mechanical task involving Fock basis state preparation and detection and evolution using only linear interactions. A classical algorithm for producing samples from this quantum task cannot be efficient unless the…

Molecular docking is an essential step in the drug discovery process involving the detection of three-dimensional poses of a ligand inside the active site of the protein. In this paper, we address the Molecular Docking search phase by…

Gaussian Boson Sampling is a non-universal model for quantum computing inspired by the original formulation of the Boson Sampling problem. Nowadays, it represents a paradigmatic quantum platform to reach the quantum advantage regime in a…

Proteins play crucial roles in every cellular process by interacting with each other, with nucleic acids, metabolites, and other molecules. The resulting assemblies can be very large and intricate and pose challenges to experimental…

We pose a generalized Boson Sampling problem. Strong evidence exists that such a problem becomes intractable on a classical computer as a function of the number of Bosons. We describe a quantum optical processor that can solve this problem…

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep…

Molecular docking plays a pivotal role in drug discovery and precision medicine, enabling us to understand protein functions and advance novel therapeutics. Here, we introduce a potential alternative solution to this problem, the…

Molecular docking, which aims to find the most stable interacting configuration of a set of molecules, is of critical importance to drug discovery. Although a considerable number of classical algorithms have been developed to carry out…

Molecular docking plays a crucial role in predicting the binding mode of ligands to target proteins, and covalent interactions, which involve the formation of a covalent bond between the ligand and the target, are particularly valuable due…

Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective…

A universal quantum computer of large scale is not available yet, however, intermediate models of quantum computation would still permit demonstrations of a quantum computational advantage over classical computing and could challenge the…

Molecular docking is a critical process for drug discovery and challenging due to the complexity and size of biomolecular systems, where the optimal binding configuration of a drug to a target protein is determined. Hybrid classical-quantum…