The understanding of the penetration and clusterization of 1-alkanol in bilayer membrane: An open outlook based on atomistic molecular dynamics simulation
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| Format: | Preprint |
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2025
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| _version_ | 1866909628337487872 |
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| author | Polley, Anirban |
| author_facet | Polley, Anirban |
| contents | 1-alkanols are well known to have anesthetic and penetration properties, though the mode of operation remains enigmatic. We perform extensive atomistic molecular dynamics simulation to study the penetration of 1-alkanols of different chain lengths in the dioleoyl-phosphatidylcholine (DOPC) bilayer model membrane. Our simulations show that the depth of penetration of 1-alkanol increases with chain length, n, and the deuterium order of the DOPC tail increases with the chain length of the acyl-chain of the 1-alkanol. We find a cut-off value for the length of the acyl-chain of 1-alkanol, n = 12, where 1-alkanol with a chain length greater than the cut-off value takes longer to penetrate the membrane. Our simulation study also demonstrates that the membrane exhibits clusters of 1-alkanols with acyl chains longer than the cut-off value, whereas 1-alkanols with acyl-chain shorter than the cut-off value are distributed homogeneously in the membrane and penetrate the membrane in a shorter time than longer-acyl-chain 1-alkanols. These findings add to our understanding of the anomalies in anesthetic molecule partitioning in the cell membrane and may have implications for general anesthesia. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_24152 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The understanding of the penetration and clusterization of 1-alkanol in bilayer membrane: An open outlook based on atomistic molecular dynamics simulation Polley, Anirban Soft Condensed Matter 1-alkanols are well known to have anesthetic and penetration properties, though the mode of operation remains enigmatic. We perform extensive atomistic molecular dynamics simulation to study the penetration of 1-alkanols of different chain lengths in the dioleoyl-phosphatidylcholine (DOPC) bilayer model membrane. Our simulations show that the depth of penetration of 1-alkanol increases with chain length, n, and the deuterium order of the DOPC tail increases with the chain length of the acyl-chain of the 1-alkanol. We find a cut-off value for the length of the acyl-chain of 1-alkanol, n = 12, where 1-alkanol with a chain length greater than the cut-off value takes longer to penetrate the membrane. Our simulation study also demonstrates that the membrane exhibits clusters of 1-alkanols with acyl chains longer than the cut-off value, whereas 1-alkanols with acyl-chain shorter than the cut-off value are distributed homogeneously in the membrane and penetrate the membrane in a shorter time than longer-acyl-chain 1-alkanols. These findings add to our understanding of the anomalies in anesthetic molecule partitioning in the cell membrane and may have implications for general anesthesia. |
| title | The understanding of the penetration and clusterization of 1-alkanol in bilayer membrane: An open outlook based on atomistic molecular dynamics simulation |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2505.24152 |