Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations
Motion of hydrophobic moieties in solvent plays a crucial role in biomolecular functioning and is strongly influenced by the properties of the surrounding environment. To have a molecular-level picture of the dynamics of tiny hydrophobes, we simulate a methane molecule in different concentrations of...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423000634 |
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| author | Pooja Nanavare Ligesh Theeyancheri Soham Sarkar Rajarshi Chakrabarti |
| author_facet | Pooja Nanavare Ligesh Theeyancheri Soham Sarkar Rajarshi Chakrabarti |
| author_sort | Pooja Nanavare |
| collection | DOAJ |
| description | Motion of hydrophobic moieties in solvent plays a crucial role in biomolecular functioning and is strongly influenced by the properties of the surrounding environment. To have a molecular-level picture of the dynamics of tiny hydrophobes, we simulate a methane molecule in different concentrations of aqueous choline chloride (ChCl) solution. Our analyses reveal slower translational dynamics of methane and the emergence of spatiotemporal heterogeneity at the timescales across which methane shows cage and jump motion. This results non-Gaussianity in the dynamics and it becomes increasingly pronounced with higher ChCl concentration. This illustrates more confined motion of methane inside the smaller and closely spaced cages. Hence, the jump percentage increases, and the jump length decreases. However, the maximum contribution to total diffusion comes from residual diffusion, which accounts for caging and small step displacements. |
| first_indexed | 2024-03-13T04:42:53Z |
| format | Article |
| id | doaj.art-5aa44851e6424b29bc031df479c128f1 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-13T04:42:53Z |
| publishDate | 2023-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-5aa44851e6424b29bc031df479c128f12023-06-19T04:30:21ZengElsevierChemical Physics Impact2667-02242023-06-016100223Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulationsPooja Nanavare0Ligesh Theeyancheri1Soham Sarkar2Rajarshi Chakrabarti3Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, Maharashtra, IndiaDepartment of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, Maharashtra, IndiaEduard-Zintl-Institute für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Alarich-Weiss-Strasse8, 64287 Darmstadt, GermanyCorresponding author.; Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, Maharashtra, IndiaMotion of hydrophobic moieties in solvent plays a crucial role in biomolecular functioning and is strongly influenced by the properties of the surrounding environment. To have a molecular-level picture of the dynamics of tiny hydrophobes, we simulate a methane molecule in different concentrations of aqueous choline chloride (ChCl) solution. Our analyses reveal slower translational dynamics of methane and the emergence of spatiotemporal heterogeneity at the timescales across which methane shows cage and jump motion. This results non-Gaussianity in the dynamics and it becomes increasingly pronounced with higher ChCl concentration. This illustrates more confined motion of methane inside the smaller and closely spaced cages. Hence, the jump percentage increases, and the jump length decreases. However, the maximum contribution to total diffusion comes from residual diffusion, which accounts for caging and small step displacements.http://www.sciencedirect.com/science/article/pii/S2667022423000634Methane hydrophobeDynamicsCageJumpRattling motion |
| spellingShingle | Pooja Nanavare Ligesh Theeyancheri Soham Sarkar Rajarshi Chakrabarti Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations Chemical Physics Impact Methane hydrophobe Dynamics Cage Jump Rattling motion |
| title | Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations |
| title_full | Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations |
| title_fullStr | Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations |
| title_full_unstemmed | Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations |
| title_short | Dynamics of a methane hydrophobe in aqueous choline chloride solution: Insights from molecular dynamics simulations |
| title_sort | dynamics of a methane hydrophobe in aqueous choline chloride solution insights from molecular dynamics simulations |
| topic | Methane hydrophobe Dynamics Cage Jump Rattling motion |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423000634 |
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