Journal Article

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data‐Driven Approaches with Traditional Computational Chemistry Algorithms

Borocci, Stefano, Sanna, Nico, Zazza, Costantino, Grandinetti, Felice

2025

Overview

The design of complex molecular machines and devices represents one of the most ambitious frontiers in nanotechnology, synthetic chemistry, and molecular engineering. These intricate systems, inspired by biological machines, require precise control over atomic and electronic interactions to achieve desired functionalities. Theoretical modeling plays a crucial role in this process, offering predictive insights into molecular behavior, guiding experimental design, and optimizing performance. Methods such as density functional theory, quantum theory of atoms in molecules coupled with widely adopted and distinctive visualization methods, molecular dynamics simulations, and quantum mechanical/molecular mechanical hybrid approaches provide analytical information into the stability in terms of mutual chemical interactions and conformational shaping of flexible supramolecular aggregates for nanotechnological applications. Theoretical approaches also facilitate interdisciplinary integration, bridging chemistry, physics, and materials science to create conceptually hybrid devices with enhanced performance. Machine learning and artificial intelligence are now being incorporated into theoretical modeling, accelerating the discovery and refinement of novel molecular architectures. This fusion of data‐driven approaches with traditional computational chemistry algorithms is expected to revolutionize the design paradigm of soft molecular machines and devices. Theoretical approaches facilitate interdisciplinary integration, bridging chemistry, physics, and materials science to create conceptually hybrid devices with enhanced performance. Machine learning and artificial intelligence are now being incorporated into theoretical modeling, accelerating the discovery of novel molecular architectures. This fusion is expected to revolutionize the design paradigm of soft molecular machines and devices.

• Publisher: John Wiley & Sons, Inc,Wiley-VCH
• Subject: Accuracy / Algorithms / Approximation / Artificial intelligence / Computational chemistry / Conflicts of interest / data‐driven approaches / density functional theories / Density functional theory / Design of experiments / Design optimization / Devices / Efficiency / Energy transfer / Machine learning / Modelling / Molecular dynamics / Molecular machines / molecular machines and devices / Molecular structure / Performance enhancement / quantum mechanical/molecular mechanical methodologies / Quantum mechanics / Quantum theory / quantum theory of atoms in molecules / Solvents