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首页> 外文期刊>Revue roumaine de chimie >STUDY OF THE ELECTROSTATIC INTERACTIONS BETWEEN PEPTIDES AND LIPIDS AT THE MEMBRANE INTERFACE BY MOLECULAR DYNAMICS SIMULATION
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STUDY OF THE ELECTROSTATIC INTERACTIONS BETWEEN PEPTIDES AND LIPIDS AT THE MEMBRANE INTERFACE BY MOLECULAR DYNAMICS SIMULATION

机译:分子动力学模拟研究膜界面上肽与脂质之间的静电相互作用

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摘要

Charged peptides penetration into a membrane interface is analyzed using molecular dynamics simulation. Peptide having a single charge or two positive charges were presented to an uncharged membrane (a phosphatidyl-choline lipid, POPC) or to a negatively charged membrane (POPC plus a phosphatidyl-serine lipid, POPS). As expected equilibrium peptide penetration into the membrane interface critically depends on both the peptide and membrane charge. Penetration only occurs when the interface is negatively charged and is associated to a well defined transient change in the orientation of the dipole moment of the closest POPS polar heads emphasizing the importance of the very local electrostatic interactions when considering peptide-lipid interactions.
机译:使用分子动力学模拟分析带电肽渗透进入膜界面。将具有单电荷或两个正电荷的肽呈递给不带电荷的膜(磷脂酰胆碱脂质,POPC)或带负电荷的膜(POPC加磷脂酰丝氨酸脂质,POPS)。如所期望的,平衡肽透入膜界面主要取决于肽和膜电荷。渗透仅在界面带负电荷时发生,并且与最接近的POPS极性头的偶极矩的方向的明确定义的瞬态变化相关,强调在考虑肽-脂质相互作用时非常局部静电相互作用的重要性。

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