Version 1
: Received: 9 February 2022 / Approved: 10 February 2022 / Online: 10 February 2022 (14:37:50 CET)
How to cite:
Nicholls, I.A.; Golker, K.; Wiklander, J.G. Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?. Preprints2022, 2022020154. https://doi.org/10.20944/preprints202202.0154.v1.
Nicholls, I.A.; Golker, K.; Wiklander, J.G. Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?. Preprints 2022, 2022020154. https://doi.org/10.20944/preprints202202.0154.v1.
Cite as:
Nicholls, I.A.; Golker, K.; Wiklander, J.G. Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?. Preprints2022, 2022020154. https://doi.org/10.20944/preprints202202.0154.v1.
Nicholls, I.A.; Golker, K.; Wiklander, J.G. Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?. Preprints 2022, 2022020154. https://doi.org/10.20944/preprints202202.0154.v1.
Abstract
The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
