首页|Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

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Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mech-anism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospho-lipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acid-phospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

RNADNAlipid bilayermolecular dynamicsinterface interactiondivalent cation

徐耀、黄舒伟、丁泓铭、马余强

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National Laboratory of Solid State Microstructures and Department of Physics,Collaborative Innovation Center of Advanced Microstructures,Nanjing University,Nanjing 210093,China

Center for Soft Condensed Matter Physics and Interdisciplinary Research,School of Physical Science and Technology,Soochow University,Suzhou 215006,China

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

122225061234710212174184

2024

10.1088/1674-1056/ad1178

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(2)
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