Multiscale Molecular Modeling of Membrane Fusion

2014 Fiscal Year Final Research Report

• Project/Area Number: 23350014
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Nagoya University (2013-2014); National Institute of Advanced Industrial Science and Technology (2011-2012)
• Principal Investigator: SHINODA Wataru 名古屋大学, 工学(系)研究科(研究院), 准教授 (70357193)
• Co-Investigator(Kenkyū-buntansha): TSUZUKI Seiji 産業技術総合研究所, 上級主任研究員 (10357527)
• Co-Investigator(Renkei-kenkyūsha): KLEIN Michael Temple University, College of Science and Technology, Dean
• Project Period (FY): 2011-04-01 – 2015-03-31
• Keywords: 膜融合 / 分子シミュレーション / 自由エネルギー / 粗視化モデル

Outline of Final Research Achievements

In order to understand the molecular mechanism in the membrane fusion process, a series of molecular dynamics simulation of membrane systems including vesicles has been conducted using a newly developed (semi)-quantitative coarse-grained molecular model on the basis of all-atom molecular dynamics trajectories. Interaction between curved membranes such as vesicles and fusion process has been investigated in terms of free energy analysis. Effects of lipid components and the presence of the peptides have been analyzed in the free energy calculations. New methods to accurately evaluate the line tension and curvature moduli of membranes have been also developed. The calculated physical constants were used to compare a simple continuum model and molecular dynamics for the free energy barriers of membrane fusion, which elucidated that the elastic energy contribution explains the fusion energy barrier only qualitatively.

Free Research Field

物理化学、分子シミュレーション