Coarse Grained Molecular Dynamics Simulation of Interaction between Hemagglutinin Fusion Peptides and Lipid Bilayer Membranes

作     者：Naveen K.Vaidya Huaxiong Huang Shu Takagi 

作者机构：Theoretical Biology and Biophysics GroupMS K710Los Alamos National LaboratoryLos AlamosNM 87545 USA Department of Mathematics and StatisticsYork UniversityTorontoM3J 1P3 Canada Organ and Body Scale TeamComputational Science Research ProgramRiken Department of Mechanical EngineeringThe University of TokyoTokyoJapan 

出 版 物：《Advances in Applied Mathematics and Mechanics》 (应用数学与力学进展（英文）)

年 卷 期：2010年第2卷第4期

页      面：430-450页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0802[工学-机械工程] 0703[理学-化学] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 

基　　金：supported by the Susan Mann Dissertation Scholarship Award of York University Natural Science and Engineering Research Council(NSERC)of Canada Mathematics for Information Technology and Complex System(MITACS)of Canada Research and Development of the Next-Generation Integrated Simulation of Living Matter,a part of the Development and Use of the Next-Generation Supercomputer Project of the Ministry of Education,Culture,Sports,Science and Technology(MEXT),Japan 

主　　题：Coarse-grained molecular dynamics fusion peptide hemagglutinin protein phospholipid bilayer membrane fusion 

摘      要：Microscopic level interaction between fusion-peptides and lipid bilayer membranes plays a crucial role in membrane fusion,a key step of viral *** this paper,we use coarse-grained molecular dynamics(CGMD)simulations to study the interaction between hemagglutinin fusion-peptides and phospholipid bilayer *** CGMD,we are able to simulate the interaction of fusion peptides with a relatively large piece of membrane for a sufficiently long time period,which is necessary for a detailed understanding of the fusion process.A conformation of the peptide with a kink at the level of phosphate group is obtained,consistent with NMR and EPR *** results show that the N-terminal segment of the peptide inserts more deeply into the membrane bilayer compared to the C-terminal segment,as observed in previous *** simulations also show that the presence of fusion peptides inside the membrane may cause bilayer thinning and lipid molecule ***,our results reveal that peptides tend to aggregate,indicating cluster formation as seen in many experiments.