Related papers: Toward end-to-end quantum simulation for protein d…
Quantum algorithms for quantum dynamics simulations are traditionally based on implementing a Trotter-approximation of the time-evolution operator. This approach typically relies on deep circuits and is therefore hampered by the substantial…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum…
A reliable prediction of 3D protein structures from sequence data remains a big challenge due to both theoretical and computational difficulties. We have previously shown that our kinetostatic compliance method (KCM) implemented into the…
The conformational change of biological macromolecule is investigated from the point of quantum transition. A quantum theory on protein folding is proposed. Compared with other dynamical variables such as mobile electrons, chemical bonds…
A highly anticipated application for quantum computers is as a universal simulator of quantum many-body systems, as was conjectured by Richard Feynman in the 1980s. The last decade has witnessed the growing success of quantum computing for…
Quantum computers promise a highly efficient approach to investigate quantum phase transitions, which describe abrupt changes between different ground states of many-body systems. At quantum critical points, the divergent correlation length…
The continuous variable quantum computing platform constitutes a promising candidate for realizing quantum advantage, as exemplified in Gaussian Boson Sampling. While noise in the experiments makes the computation attainable for classical…
Quantum computers have the potential to efficiently simulate the dynamics of many interacting quantum particles, a classically intractable task of central importance to fields ranging from chemistry to high-energy physics. However,…
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a…
We analyze the recently developed folding algorithm [Phys. Rev. Lett. 102, 240603 (2009)] to simulate the dynamics of infinite quantum spin chains, and relate its performance to the kind of entanglement produced under the evolution of…
Mapping the conformational dynamics of proteins is crucial for elucidating their functional mechanisms. While Molecular Dynamics (MD) simulation enables detailed time evolution of protein motion, its computational toll hinders its use in…
The resources required to characterise the dynamics of engineered quantum systems-such as quantum computers and quantum sensors-grow exponentially with system size. Here we adapt techniques from compressive sensing to exponentially reduce…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the…
Many computer vision applications need to recover structure from imperfect measurements of the real world. The task is often solved by robustly fitting a geometric model onto noisy and outlier-contaminated data. However, recent theoretical…
Fault-tolerant quantum computations require alternating quantum and classical computations, where the classical computations prove vital in detecting and correcting errors in the quantum computation. Recently, interest in using these…
With quantum computers of significant size now on the horizon, we should understand how to best exploit their initially limited abilities. To this end, we aim to identify a practical problem that is beyond the reach of current classical…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…
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…