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Peer-reviewedCC BY-NC-ND 4.0ACS Omega

Cholesterol Reshapes Electroporation Energetics in Phosphatidylcholine Model Membranes

  • Xinyu Peng1
  • Xin Song2
  • Lisheng Zhao1
  • Sizhe Xiang1
  • Yuan Lei1
  • Zhiliang Wang3
  • Chenguo Yao1
  • Shoulong Dong1
  1. 1Chongqing University , , ,
  2. 2Chongqing University of Posts and Telecommunications , , ,
  3. 3Affiliated Hospital of Zunyi Medical University , , ,
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Abstract

Cholesterol modulates membrane packing and mechanics, but how concentration reshapes the free-energy landscape from water-defect nucleation to pore expansion remains incompletely resolved. Here, all-atom molecular dynamics, a continuous joint pore coordinate, umbrella sampling under applied potentials, and unbiased direct-field trajectories were combined for a controlled 300 K DMPC/cholesterol series. Across the low-to-medium range, cholesterol increased the characteristic nucleation-region free-energy cost and pore-edge line tension while making metastable pore states shallower; increasing potential lowered hydrated-defect growth costs. Direct-field simulations at composition-specific operational pore-onset potentials separately showed composition-dependent channel timing and pore lifetimes, operationally defined by continuous-water connectivity. Matched DMPC, POPC, and DOPC membranes containing 20 mol % cholesterol showed lipid-dependent responses in nucleation-region profiles, core hydration, charge-density-derived relative electrostatic potentials, and pore structure. The 66 mol % DMPC system defined a distinct high-cholesterol response that departed from lower-concentration trends. Overall, electroporation emerged as a composition- and field-dependent remodeling of the poration landscape, with the matched 20 mol % systems further revealing lipid-dependent responses.

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Cite

BibTeXRIS
BibTeX
@article{peng2026cholesterol,
  title = {{Cholesterol Reshapes Electroporation Energetics in Phosphatidylcholine Model Membranes}},
  author = {Xinyu Peng and Xin Song and Lisheng Zhao and Sizhe Xiang and Yuan Lei and Zhiliang Wang and Chenguo Yao and Shoulong Dong},
  journal = {ACS Omega},
  year = {2026},
  month = oct,
  doi = {10.1021/acsomega.6c07907},
  url = {https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c07907/5454036/Cholesterol-Reshapes-Electroporation-Energetics-in},
  note = {CC BY-NC-ND 4.0},
}
RIS
TY  - JOUR
TI  - Cholesterol Reshapes Electroporation Energetics in Phosphatidylcholine Model Membranes
AU  - Xinyu Peng
AU  - Xin Song
AU  - Lisheng Zhao
AU  - Sizhe Xiang
AU  - Yuan Lei
AU  - Zhiliang Wang
AU  - Chenguo Yao
AU  - Shoulong Dong
PY  - 2026
DA  - 2026/10/01
JO  - ACS Omega
DO  - 10.1021/acsomega.6c07907
UR  - https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c07907/5454036/Cholesterol-Reshapes-Electroporation-Energetics-in
AB  - Cholesterol modulates membrane packing and mechanics, but how concentration reshapes the free-energy landscape from water-defect nucleation to pore expansion remains incompletely resolved. Here, all-atom molecular dynamics, a continuous joint pore coordinate, umbrella sampling under applied potentials, and unbiased direct-field trajectories were combined for a controlled 300 K DMPC/cholesterol series. Across the low-to-medium range, cholesterol increased the characteristic nucleation-region free-energy cost and pore-edge line tension while making metastable pore states shallower; increasing potential lowered hydrated-defect growth costs. Direct-field simulations at composition-specific operational pore-onset potentials separately showed composition-dependent channel timing and pore lifetimes, operationally defined by continuous-water connectivity. Matched DMPC, POPC, and DOPC membranes containing 20 mol % cholesterol showed lipid-dependent responses in nucleation-region profiles, core hydration, charge-density-derived relative electrostatic potentials, and pore structure. The 66 mol % DMPC system defined a distinct high-cholesterol response that departed from lower-concentration trends. Overall, electroporation emerged as a composition- and field-dependent remodeling of the poration landscape, with the matched 20 mol % systems further revealing lipid-dependent responses.
SN  - 2470-1343
ER  -