# Empirical Modification of Force Fields for the Development of Peptide‐Based Gas Sensors

https://mdr.nims.go.jp/datasets/76e0da48-e084-4675-afdc-949ddb1c49ac

## File

- [Advanced Sensor Research - 2024 - Ngo - Empirical Modification of Force Fields for the Development of Peptide‐Based Gas.pdf](https://mdr.nims.go.jp/filesets/7d5edffe-8001-41ef-8f4b-4b1a328ea4bb/download) ([Detail](https://mdr.nims.go.jp/filesets/7d5edffe-8001-41ef-8f4b-4b1a328ea4bb.md))

## Id

76e0da48-e084-4675-afdc-949ddb1c49ac

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-04-11T08:33:08.348228Z

## Updated at

2025-04-14T07:30:33.730448Z

## Published at

2025-04-14T05:56:17.437852Z

## Doi



## First published url

https://doi.org/10.1002/adsr.202400122

## Date published

2024-11-29

## Recorded date published

2025-4

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Empirical Modification of Force Fields for the Development of Peptide‐Based
    Gas Sensors
  title_type: original
  lang: en

## Description

- description: 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 Pearson’s correlation coefficient, from an average
    of 0.25 with conventional liquid phase models to 0.97 with our 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.
  description_type: abstract
  lang: und

## Creator

- name: Thuc Anh Ngo
  role: author
  orcid: https://orcid.org/0000-0003-2458-7443
- name: Tanju Yildirim
  role: author
  orcid: https://orcid.org/0000-0002-0269-4718
- name: Meng‐Qun Feng
  role: author
- name: Kosuke Minami
  role: author
  orcid: https://orcid.org/0000-0003-4145-1118
- name: Kota Shiba
  role: author
  orcid: https://orcid.org/0000-0001-7775-0318
- name: Genki Yoshikawa
  role: author
  orcid: https://orcid.org/0000-0002-9136-8964

## Contact agent



## Publisher

organization: Wiley

## Managing organization



## Keyword

- subject: QCM
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Advanced Sensor Research
  issn: '27511219'
  volume: '4'
  issue: '4'

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 7d5edffe-8001-41ef-8f4b-4b1a328ea4bb
  filename: Advanced Sensor Research - 2024 - Ngo - Empirical Modification of Force
    Fields for the Development of Peptide‐Based Gas.pdf
  content_type: application/pdf
  size: 2577927
  md5: 90f219d6d528ba3deb4d8a2a76720532

## Thumbnail

fileset_id: 7d5edffe-8001-41ef-8f4b-4b1a328ea4bb
filename: Advanced Sensor Research - 2024 - Ngo - Empirical Modification of Force
  Fields for the Development of Peptide‐Based Gas.pdf