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In recent years, Quantum Computing (QC) has progressed to the point where small working prototypes are available for use. Termed Noisy Intermediate-Scale Quantum (NISQ) computers, these prototypes are too small for large benchmarks or even…
Water plays a fundamental role in the structure and function of proteins and other biomolecules. The thermodynamic profile of water molecules surrounding a protein are critical for ligand binding and recognition. Therefore, identifying the…
Quantum computing applications in the noisy intermediate-scale quantum (NISQ) era require algorithms that can generate shallower circuits feasible for today's quantum systems. This is particularly challenging for quantum chemistry…
A universal fault-tolerant quantum computer that can solve efficiently problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental…
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…
Solving differential equations is one of the most promising applications of quantum computing. Recently we proposed an efficient quantum algorithm for solving one-dimensional Poisson equation avoiding the need to perform quantum arithmetic…
AlphaFold has achieved groundbreaking advancements in protein structure prediction, exerting profound influence across biology, medicine, and drug discovery. However, its reliance on multiple sequence alignment (MSA) is inherently…
Protein folding, which dictates the protein structure from its amino acid sequence, is half a century old problem of biology. The function of the protein correlates with its structure, emphasizing the need of understanding protein folding…
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…
In the NISQ (Noisy intermediate-scale quantum) area, Quantum computers can be utilized for deep learning by treating variational quantum circuits as neural network models. This can be achieved by first encoding the input data onto quantum…
Quantum computing offers a potential for algorithmic speedups for applications, such as large-scale simulations in chemistry and physics. However, these speedups must yield results that are sufficiently accurate to predict realistic…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
Universal fault-tolerant quantum computers require millions of qubits with low error rates. Since this technology is years ahead, noisy intermediate-scale quantum (NISQ) computation is receiving tremendous interest. In this setup, quantum…
Noisy intermediate-scale quantum (NISQ) hardware is almost universally incompatible with full-scale optimization problems of practical importance which can have many variables and unwieldy objective functions. As a consequence, there is a…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
We propose a new method for evaluating NISQ devices. This paper has three distinct parts. First, we present a new quantum algorithm that solves a two hundred year old problem of finding quadratic nonresidues (QNR) in polynomial time. We…
The peptide-protein docking problem is an important problem in structural biology that facilitates rational and efficient drug design. In this work, we explore modeling and solving this problem with the quantum-amenable quadratic…
Current technological advancements of quantum computers highlight the need for application-driven, practical and well-defined methods of benchmarking their performance. As the existing NISQ device's quality of two-qubit gate errors rate is…
Figuring out small molecule binding sites in target proteins, in the resolution of either pocket or residue, is critical in many virtual and real drug-discovery scenarios. Since it is not always easy to find such binding sites based on…