Related papers: A Quantum Approach to the Discretizable Molecular …
The problem of determining the configuration of points from partial distance information, known as the Euclidean Distance Geometry (EDG) problem, is fundamental to many tasks in the applied sciences. In this paper, we propose two algorithms…
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…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
Geometrically local quantum codes, comprised of qubits and checks embedded in $\mathbb{R}^D$ with local check operators, have been a subject of significant interest. A key challenge is identifying the optimal code construction that…
Quantum search algorithms are considered in the context of protein sequence comparison in biocomputing. Given a sample protein sequence of length m (i.e m residues), the problem considered is to find an optimal match in a large database…
A many-body Hamiltonian can be block-diagonalized by expressing it in terms of symmetry-adapted basis states. Finding the group orbit representatives of these basis states and their corresponding symmetries is currently a…
In this paper, we intend to study the geometric meaning of the discrete logarithm problem defined over an Elliptic Curve. The key idea is to reduce the Elliptic Curve Discrete Logarithm Problem (EC-DLP) into a system of equations. These…
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…
Differential Privacy (DP) is commonly employed to safeguard graph analysis or publishing. Distance, a critical factor in graph analysis, is typically handled using curator DP, where a trusted curator holds the complete neighbor lists of all…
This paper proposes a new mathematical framework that can be applied to biological problems such as analysis of the structures of proteins and protein complexes. In particular, it gives a new method for encoding the three-dimensional…
Biomembranes adopt varying morphologies that are vital to cellular functions. Many studies use computational modeling to understand how various mechanochemical factors contribute to membrane shape transformations. Compared to…
We study one dimensional models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which…
In this paper, it is demonstrated that the DNA-based algorithm [Ho et al. 2005] for solving an instance of the clique problem to any a graph G = (V, E) with n vertices and p edges and its complementary graph G1 = (V, E1) with n vertices and…
Molecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and classical devices. To circumvent a potentially dense two-body…
We first discuss a framework for discrete quantum processes (DQP). It is shown that the set of q-probability operators is convex and its set of extreme elements is found. The property of consistency for a DQP is studied and the quadratic…
Existing quantum algorithms for quantum chemistry work well near the equilibrium geometry of molecules, but the results can become unstable when the chemical bonds are broken at large atomic distances. For any adiabatic approach, this…
This paper considers decentralized consensus optimization problems where nodes of a network have access to different summands of a global objective function. Nodes cooperate to minimize the global objective by exchanging information with…
Distributed quantum computing (DQC) combines the computing power of multiple networked quantum processing modules, enabling the execution of large quantum circuits without compromising on performance and connectivity. Photonic networks are…
This paper concerns the Grover algorithm that permits to make amplification of quantum states previously tagged by an Oracle. Grover's algorithm allows searches in an unstructure database of n entries finding a marked element with a…
We invoke an efficient search algorithms as a key challenge in multi-qubit quantum systems. An original algorithm called dynamical quantum search algorithm from which Grover algorithm is obtained at a specified time is presented. This…