Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866908555788943360 |
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| author | Mejia-Rodriguez, Daniel Samantray, Suman Cheung, Margaret S. Kim, Hoshin |
| author_facet | Mejia-Rodriguez, Daniel Samantray, Suman Cheung, Margaret S. Kim, Hoshin |
| contents | A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method successfully reproduces experimental redox potentials for multiple proteins, providing improved insights into the redox regulation of various proteins. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_19200 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins Mejia-Rodriguez, Daniel Samantray, Suman Cheung, Margaret S. Kim, Hoshin Biological Physics Computational Physics A thermodynamic integration (TI) protocol incorporating dummy atoms is introduced to calculate free energy differences for disulfide bond formation in proteins. This method successfully reproduces experimental redox potentials for multiple proteins, providing improved insights into the redox regulation of various proteins. |
| title | Dummy Atom Based Thermodynamic Integration Accurately Predicts Disulfide Redox Free Energies in Proteins |
| topic | Biological Physics Computational Physics |
| url | https://arxiv.org/abs/2509.19200 |