Intramolecular and water mediated tautomerism of solvated glycine
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866911841361330176 |
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| author | Zhang, Pengchao Gardini, Axel Tosello Xu, Xuefei Parrinello, Michele |
| author_facet | Zhang, Pengchao Gardini, Axel Tosello Xu, Xuefei Parrinello, Michele |
| contents | The understanding of prototropic tautomerism in water and the characterization of solvent effects on protomeric equilibrium pose significant challenges. Using molecular dynamics simulations based on state-of-the-art deep learning potential and enhanced sampling methods, we provide a comprehensive description of all configurational transformations in glycine solvated in water and determine accurate free energy profiles of these processes. We observe that the tautomerism between the neutral and zwitterionic forms of solvated glycine can occur by both intramolecular proton transfer in glycine and intermolecular proton transfer in the contact ion pair (anionic glycine and hydronium ion) or the separated ion pair (cationic glycine and hydroxide ion). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_05917 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Intramolecular and water mediated tautomerism of solvated glycine Zhang, Pengchao Gardini, Axel Tosello Xu, Xuefei Parrinello, Michele Soft Condensed Matter Chemical Physics The understanding of prototropic tautomerism in water and the characterization of solvent effects on protomeric equilibrium pose significant challenges. Using molecular dynamics simulations based on state-of-the-art deep learning potential and enhanced sampling methods, we provide a comprehensive description of all configurational transformations in glycine solvated in water and determine accurate free energy profiles of these processes. We observe that the tautomerism between the neutral and zwitterionic forms of solvated glycine can occur by both intramolecular proton transfer in glycine and intermolecular proton transfer in the contact ion pair (anionic glycine and hydronium ion) or the separated ion pair (cationic glycine and hydroxide ion). |
| title | Intramolecular and water mediated tautomerism of solvated glycine |
| topic | Soft Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/2311.05917 |