Work

Quantum bioelectrochemical (QBIOL) software based on point stochastic processes

Year: 2025

Type: article

Abstract: Bioelectrochemistry is crucial for understanding biological functions and driving applications in synthetic biology, healthcare, and catalysis. However, current simulation methods fail to capture both the stochastic nature of molecular motion and electron transfer across the relevant picosecond-to-minute timescales. We present QBIOL, a web-accessible software that integrates molecular dynamics, applied mathematics, GPU programming, and quantum charge transport to address this challenge. QBIOL enables quantitative stochastic electron transfer simulations and has the potential to reproduce numerically any (bio) electrochemical experiments. We illustrate this potential by comparing our simulations with experimental data on the current generated by electrode-attached redox-labeled DNA, or by nanoconfined redox species, in response to a variety of electrical excitation waveforms, configurations of interest in biosensing and catalysis. The adaptable architecture of QBIOL extends to the development of devices for quantum and molecular technologies, positioning our software as a powerful tool for enabling new research in this rapidly evolving field. A challenge in the development of simulation methods for bioelectrochemical processes is to capture both the stochastic nature of molecular motion and electron transfer across the relevant picosecond-to-minute timescales. Here, the authors present QBIOL, a web-accessible software that enables quantitative stochastic electron transfer simulations to numerically reproduce electrochemical experiments involving systems, such as redox-labeled DNA or nanoconfined redox species for biosensing and catalysis.

Source: Communications Chemistry

DOI: 10.1038/s42004-025-01603-1