Issue 3, 2022

Computer-aided design of molecular machines: techniques, paradigms and difficulties

Abstract

With their development in the past decade, molecular machines, which achieve specific tasks by responding to external stimuli, have gradually come to be regarded as powerful tools for a wide range of applications, rather than interesting molecular toys. This conceptual change in turn motivates scientists to design molecular machines with complex architectures. Due to the lack of general principles bridging the functions and the chemical structures of molecular machines, experience-based design becomes difficult with the increase of size and complexity of the architectures. Computer-aided molecular-machine design, therefore, has attracted widespread attention on account of its ability to model and investigate complex molecular architectures without too much time and expense required for synthetic experiments. Using leading-edge numerical-simulation techniques, the mechanisms underlying achieving tasks through response to external stimuli of a large number of existing molecular machines have been successfully explored. Based on the experience of studying existing molecular machines, generalized methodologies of predicting the properties and working principles of molecular candidates have been established, paving the way for de novo computer-aided design of molecular machines. In this perspective, we introduce cutting-edge techniques that have been applied for investigating and designing molecular machines. We show paradigms of computer-aided design of molecular machines, which can serve as guidelines for the investigation of new supramolecular architectures. Moreover, we discuss the limitations and possible future developments of current techniques and methodologies in the field of computer-aided design of molecular machines.

Graphical abstract: Computer-aided design of molecular machines: techniques, paradigms and difficulties

Article information

Article type
Perspective
Submitted
28 Okt. 2021
Accepted
02 Dec. 2021
First published
02 Dec. 2021

Phys. Chem. Chem. Phys., 2022,24, 1286-1299

Computer-aided design of molecular machines: techniques, paradigms and difficulties

H. Fu, X. Shao and W. Cai, Phys. Chem. Chem. Phys., 2022, 24, 1286 DOI: 10.1039/D1CP04942A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements