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Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications

Department of Chemical Sciences, University of Padova, Via Marzolo 1, 35131 Padova, Italy
Institute of Nanoscience, CNR-NANO S3, Via G. Campi 213/A, 41125 Modena, Italy
Author to whom correspondence should be addressed.
Academic Editor: Maria Cristina Menziani
Int. J. Mol. Sci. 2022, 23(3), 1484;
Received: 15 December 2021 / Revised: 30 December 2021 / Accepted: 31 December 2021 / Published: 27 January 2022
(This article belongs to the Special Issue Molecular Simulations of Functionalized Nanoscale Materials)
Nanoscale biosensors, a highly promising technique in clinical analysis, can provide sensitive yet label-free detection of biomolecules. The spatial and chemical specificity of the surface coverage, the proper immobilization of the bioreceptor as well as the underlying interfacial phenomena are crucial elements for optimizing the performance of a biosensor. Due to experimental limitations at the microscopic level, integrated cross-disciplinary approaches that combine in silico design with experimental measurements have the potential to present a powerful new paradigm that tackles the issue of developing novel biosensors. In some cases, computational studies can be seen as alternative approaches to assess the microscopic working mechanisms of biosensors. Nonetheless, the complex architecture of a biosensor, associated with the collective contribution from “substrate–receptor–analyte” conjugate in a solvent, often requires extensive atomistic simulations and systems of prohibitive size which need to be addressed. In silico studies of functionalized surfaces also require ad hoc force field parameterization, as existing force fields for biomolecules are usually unable to correctly describe the biomolecule/surface interface. Thus, the computational studies in this field are limited to date. In this review, we aim to introduce fundamental principles that govern the absorption of biomolecules onto functionalized nanomaterials and to report state-of-the-art computational strategies to rationally design nanoscale biosensors. A detailed account of available in silico strategies used to drive and/or optimize the synthesis of functionalized nanomaterials for biosensing will be presented. The insights will not only stimulate the field to rationally design functionalized nanomaterials with improved biosensing performance but also foster research on the required functionalization to improve biomolecule–surface complex formation as a whole. View Full-Text
Keywords: biosensors; atomistic simulations; surface functionalization; proteins biosensors; atomistic simulations; surface functionalization; proteins
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MDPI and ACS Style

Dutta, S.; Corni, S.; Brancolini, G. Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications. Int. J. Mol. Sci. 2022, 23, 1484.

AMA Style

Dutta S, Corni S, Brancolini G. Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications. International Journal of Molecular Sciences. 2022; 23(3):1484.

Chicago/Turabian Style

Dutta, Sutapa, Stefano Corni, and Giorgia Brancolini. 2022. "Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications" International Journal of Molecular Sciences 23, no. 3: 1484.

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