arXiv subjects

Jiye Shi

Publications and source records attributed to Jiye Shi.

3 recordsLinked to original sources

arXiv2023

Twisted DNA origami-based chiral monolayers for spin filtering

DNA monolayers with inherent chirality play a pivotal role across various domains, including biosensors, DNA chips, and bioelectronics. Nonetheless, conventional DNA chiral monolayers, typically constructed from single-stranded DNA (ssDNA) or double-stranded DNA (dsDNA), often lack structural orderliness and design flexibility at the interface. Structural DNA nanotechnology emerges as a promising solution to tackle these challenges. In this study, we present a strategy for crafting highly adaptable twisted DNA origami-based chiral monolayers. These structures exhibit distinct interfacial assembly characteristics and effectively mitigate the structural disorder of dsDNA monolayers, which is constrained by a limited persistence length of ~50 nm of dsDNA. We highlight the spin-filtering capabilities of four representative DNA origami-based chiral monolayers, demonstrating a maximal one-order-of-magnitude increase in spin-filtering efficiency per unit area compared to conventional dsDNA chiral monolayers. Intriguingly, our findings reveal that the higher-order, tertiary, chiral structure of twisted DNA origami further enhances the spin-filtering efficiency. This work paves the way for the rational design of DNA chiral monolayers.

physics.chem-ph↗

arXiv2021

Investigating the potential for a limited quantum speedup on protein lattice problems

Protein folding is a central challenge in computational biology, with important applications in molecular biology, drug discovery and catalyst design. As a hard combinatorial optimisation problem, it has been studied as a potential target problem for quantum annealing. Although several experimental implementations have been discussed in the literature, the computational scaling of these approaches has not been elucidated. In this article, we present a numerical study of quantum annealing applied to a large number of small peptide folding problems, aiming to infer useful insights for near-term applications. We present two conclusions: that even naive quantum annealing, when applied to protein lattice folding, has the potential to outperform classical approaches, and that careful engineering of the Hamiltonians and schedules involved can deliver notable relative improvements for this problem. Overall, our results suggest that quantum algorithms may well offer improvements for problems in the protein folding and structure prediction realm.

quant-ph↗

arXiv2020

The prospects of quantum computing in computational molecular biology

Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific disciplines. In this review, we examine how current quantum algorithms could revolutionize computational biology and bioinformatics. There are potential benefits across the entire field, from the ability to process vast amounts of information and run machine learning algorithms far more efficiently, to algorithms for quantum simulation that are poised to improve computational calculations in drug discovery, to quantum algorithms for optimization that may advance fields from protein structure prediction to network analysis. However, these exciting prospects are susceptible to "hype", and it is also important to recognize the caveats and challenges in this new technology. Our aim is to introduce the promise and limitations of emerging quantum computing technologies in the areas of computational molecular biology and bioinformatics.

quant-ph↗