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Published (Version of record)CC BY V4.0, Open Access
Published (Version of record)CC BY V4.0, Open
Journal article
Empirical Modification of Force Fields for the Development of Peptide-Based Gas Sensors
Advanced Sensor Research, Vol.4(4), pp.1-8
04/2025
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Source: InCites
Abstract
Molecular dynamics models combined with computational approaches can be used as advanced screening techniques for finding highly efficient material-molecule interactions based on binding affinity, including in the development of gas sensors. However, most models are originally designed for liquid phase interactions, which do not align with gas sensing conditions, resulting in lower-than-expected performance. This study introduces an empirical modification method to adjust peptide interaction models for a gas phase, aiming to better accommodate the interaction between pentapeptides and target gas molecules. By adapting the weights of terms in the Gibbs free energy equation given in an empirical force field model, we demonstrate a significant increase in the absolute value of coefficient of determination (R02) , from an average of 0.05 with conventional liquid phase models to 0.90 with proposed gas phase models. An empirical modification technique for gas phase interactions markedly enhances the prediction accuracy of models, facilitating the effective development of peptide-based gas sensors.
Details
- Title
- Empirical Modification of Force Fields for the Development of Peptide-Based Gas Sensors
- Creators
- Thuc Anh Ngo - University of TsukubaTanju Yildirim - Southern Cross UniversityMeng-Qun Feng - National Institute for Materials ScienceKosuke Minami - National Institute for Materials ScienceKota Shiba - National Institute for Materials ScienceGenki Yoshikawa - National Institute for Materials Science
- Publication Details
- Advanced Sensor Research, Vol.4(4), pp.1-8
- Publisher
- Wiley
- Number of pages
- 8
- Grant note
- This work was financially supported partially by the Public/Private R&D Investment Strategic Expansion Program (PRISM), Cabinet Office, Japan.
- Identifiers
- 991013241953202368
- Copyright
- © 2024 The Author(s). Advanced Sensor Research published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
- Academic Unit
- Faculty of Science and Engineering
- Language
- English
- Resource Type
- Journal article