Related papers: QBIOL: A quantum bioelectrochemical software based…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
Biological electron transfer (ET) relies on quantum mechanical tunnelling through a dynamically folded protein. Yet, the spatiotemporal coupling between structural fluctuations and electron flux remains poorly understood, largely due to…
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
We have developed a coarse-grained formulation for modeling the dynamic behavior of cells quantitatively, based on stochasticity and heterogeneity, rather than on biochemical reactions. We treat each reaction as a continuous-time stochastic…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We present a case study and forward-looking perspective on co-design for hybrid quantum-classical algorithms, centered on the goal of empirical quantum advantage (EQA), which we define as a measurable performance gain using quantum hardware…
It has become increasingly evident that fabrication of novel biomaterials through molecular self-assembly is going to play a significant role in material science and possibly the information technology of the future. Tubulin, microtubules…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…
Quantum computing is an emerging technology, promising a paradigm shift in computing, and allowing for speedups in many different problems. However, quantum devices are still in their early stages, most with only a small number qubits. This…
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 engineering and control of devices at the quantum-mechanical level--such as those consisting of small numbers of atoms and photons--is a delicate business. The fundamental uncertainty that is inherently present at this scale manifests…
Simulations of stochastic processes play an important role in the quantitative sciences, enabling the characterisation of complex systems. Recent work has established a quantum advantage in stochastic simulation, leading to quantum devices…
The presented paper describes QSWalk.jl package for Julia programming language, developed for the purpose of simulating the evolution of open quantum systems. The package enables the study of quantum procedures developed using stochastic…
Quantum computing (QC) promises to be a transformative technology with impact on various application domains, such as optimization, cryptography, and material science. However, the technology has a sharp learning curve, and practical…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
Various representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is…
Stochastic models of biochemical reaction networks are widely used to capture intrinsic noise in cellular systems. The typical formulation of these models are based on Markov processes for which there is extensive research on efficient…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
The study of biological systems witnessed a pervasive cross-fertilization between experimental investigation and computational methods. This gave rise to the development of new methodologies, able to tackle the complexity of biological…