DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture
Dipalmitoylphosphatidylcholine (DPPC), is one of the key bilayer membranes of the phosphatidylcholine (PC) family which constitutes 40–50% of total cellular phospholipids in mammal cells. We investigate the behavior of an initially planar DPPC membrane under lateral pressures from −200 to 150 bar at...
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MDPI AG
2025-05-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/15/6/161 |
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| author | Subhalaxmi Das Nikos Ch. Karayiannis Supriya Roy |
| author_facet | Subhalaxmi Das Nikos Ch. Karayiannis Supriya Roy |
| author_sort | Subhalaxmi Das |
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| description | Dipalmitoylphosphatidylcholine (DPPC), is one of the key bilayer membranes of the phosphatidylcholine (PC) family which constitutes 40–50% of total cellular phospholipids in mammal cells. We investigate the behavior of an initially planar DPPC membrane under lateral pressures from −200 to 150 bar at 323 K using microsecond-scale simulations. We identify, with very high precision, the pressure range for the occurrence of critical phenomena, mainly undulation and rupture. Notably, under compression, the membrane initially thickens, leading to a phase transition to an undulated state between 40 and 50 bar, as gauged by the sharp changes in the diverse structural metrics. Stretching induces systematic membrane thinning, with rupture becoming probable at −170 bar and certain at −200 bar. The reverse compression cycle shows pressure hysteresis with a 10-bar shift, while the reverse stretching cycle retraces the pathway. System size has a minimal impact on the observed trends. Under extreme mechanical stress, particularly near critical phenomena, simulation times on the order of microsecond are needed to accurately capture phase behavior and structural alterations. This work provides important insights into understanding membrane behavior under extreme conditions, which are relevant to numerous biological and technological applications. |
| format | Article |
| id | doaj-art-4cc7725eb889434e9fae7e2a55d70fe2 |
| institution | Kabale University |
| issn | 2077-0375 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | MDPI AG |
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| series | Membranes |
| spelling | doaj-art-4cc7725eb889434e9fae7e2a55d70fe22025-08-20T03:27:24ZengMDPI AGMembranes2077-03752025-05-0115616110.3390/membranes15060161DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and RuptureSubhalaxmi Das0Nikos Ch. Karayiannis1Supriya Roy2School of Applied Sciences, Kalinga Institute of Industrial Technology (KIIT) Deemed to be University, Bhubaneswar 751024, Odisha, IndiaInstitute for Optoelectronic Systems and Microtechnology (ISOM) and Escuela Técnica Superior de Ingenieros Industriales (ETSII), Universidad Politécnica de Madrid (UPM), José Gutiérrez Abascal 2, E-28006 Madrid, SpainSchool of Applied Sciences, Kalinga Institute of Industrial Technology (KIIT) Deemed to be University, Bhubaneswar 751024, Odisha, IndiaDipalmitoylphosphatidylcholine (DPPC), is one of the key bilayer membranes of the phosphatidylcholine (PC) family which constitutes 40–50% of total cellular phospholipids in mammal cells. We investigate the behavior of an initially planar DPPC membrane under lateral pressures from −200 to 150 bar at 323 K using microsecond-scale simulations. We identify, with very high precision, the pressure range for the occurrence of critical phenomena, mainly undulation and rupture. Notably, under compression, the membrane initially thickens, leading to a phase transition to an undulated state between 40 and 50 bar, as gauged by the sharp changes in the diverse structural metrics. Stretching induces systematic membrane thinning, with rupture becoming probable at −170 bar and certain at −200 bar. The reverse compression cycle shows pressure hysteresis with a 10-bar shift, while the reverse stretching cycle retraces the pathway. System size has a minimal impact on the observed trends. Under extreme mechanical stress, particularly near critical phenomena, simulation times on the order of microsecond are needed to accurately capture phase behavior and structural alterations. This work provides important insights into understanding membrane behavior under extreme conditions, which are relevant to numerous biological and technological applications.https://www.mdpi.com/2077-0375/15/6/161molecular dynamicsphospholipid bilayerbiophysicspressuremembrane ruptureatomistic simulation |
| spellingShingle | Subhalaxmi Das Nikos Ch. Karayiannis Supriya Roy DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture Membranes molecular dynamics phospholipid bilayer biophysics pressure membrane rupture atomistic simulation |
| title | DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture |
| title_full | DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture |
| title_fullStr | DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture |
| title_full_unstemmed | DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture |
| title_short | DPPC Membrane Under Lateral Compression and Stretching to Extreme Limits: Phase Transitions and Rupture |
| title_sort | dppc membrane under lateral compression and stretching to extreme limits phase transitions and rupture |
| topic | molecular dynamics phospholipid bilayer biophysics pressure membrane rupture atomistic simulation |
| url | https://www.mdpi.com/2077-0375/15/6/161 |
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