相关论文: Practical protein-pocket hydration-site prediction…

We introduce quantum algorithms able to sample equilibrium water solvent molecules configurations within proteins thanks to analog quantum computing. To do so, we combine a quantum placement strategy to the 3D Reference Interaction Site…

Predicting the three-dimensional (3D) structure of a protein from its primary sequence of amino acids is known as the protein folding (PF) problem. Due to the central role of proteins' 3D structures in chemistry, biology and medicine…

Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…

Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…

The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…

We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…

Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of quantum computing for…

We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…

Quantum computing holds promise for revolutionizing computational chemistry simulations, particularly in drug discovery. However, current quantum hardware is limited by noise and scale, necessitating bridging technologies. This study…

Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a…

Quantum computers can exploit a Hilbert space whose dimension increases exponentially with the number of qubits. In experiment, quantum supremacy has recently been achieved by the Google team by using a noisy intermediate-scale quantum…

Several combinatorial optimization problems can be solved with NISQ devices once that a corresponding quadratic unconstrained binary optimization (QUBO) form is derived. The aim of this work is to drastically reduce the variables needed for…

A new model of nonlinear charged quantum relativistic fluids is presented. This model can be discretized into Discrete Time Quantum Walks (DTQWs), and a new hybrid (quantum-classical) algorithm for implementing these walks on NISQ devices…

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…

Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…

The vehicle routing problem with time windows (VRPTW) is a common optimization problem faced within the logistics industry. In this work, we explore the use of a previously-introduced qubit encoding scheme to reduce the number of binary…

We introduce RinQ, a hybrid quantum-classical framework for identifying functionally critical residues in proteins by formulating centrality detection as a Quadratic Unconstrained Binary Optimization (QUBO) problem. Protein structures are…

We propose a hybrid classical-quantum digitized-counterdiabatic algorithm to tackle the protein folding problem on a tetrahedral lattice. Digitized-counterdiabatic quantum computing is a paradigm developed to compress quantum algorithms via…

A central problem in biophysics and computational drug design is accurate modeling of biomolecules. The current molecular dynamics simulation methods can answer how a molecule inhibits a cancerous cell signaling pathway, or the role of…

The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…