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

作     者：徐耀 黄舒伟 丁泓铭 马余强 Yao Xu;Shu-Wei Huang;Hong-Ming Ding;Yu-Qiang Ma

作者机构：National Laboratory of Solid State Microstructures and Department of PhysicsCollaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China Center for Soft Condensed Matter Physics and Interdisciplinary ResearchSchool of Physical Science and TechnologySoochow UniversitySuzhou 215006China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2024年第33卷第2期

页      面：512-521页

核心收录：

学科分类：1002[医学-临床医学] 1010[医学-医学技术（可授医学、理学学位）] 100215[医学-康复医学与理疗学] 10[医学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.12222506 12347102 and 12174184) 

主　　题：RNA DNA lipid bilayer molecular dynamics interface interaction divalent cation 

摘      要：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 ***,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains *** this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid *** 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 phospholipid head ***,ssRNA exhibited stronger binding energy than ***,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from ***,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.