Home >  研究会等 > 理論セミナー:Coarse-Grained Molecular Dynamics Simulation of Self-Assembled Macromolecules

理論セミナー:Coarse-Grained Molecular Dynamics Simulation of Self-Assembled Macromolecules

日程 : 2016年8月4日(木) 16:00 - 17:00 場所 : 物性研究所本館6階 第5セミナー室 (A615) 講師 : 篠田 渉 氏 所属 : 名古屋大学大学院工学研究科 世話人 : 野口 博司 (63265)
e-mail: noguchi@issp.u-tokyo.ac.jp

The talk illustrates recent development of our coarse-grained (CG) molecular model using a multi-property fitting approach. The CG model, known as the SDK CG model, is designed to reproduce experimental surface/interfacial properties as well as distribution functions from all-atom molecular dynamics (MD) simulations. This bottom-up approach to construct a CG model works well for lipids and surfactants self-assemblies, and has been extended to include proteins and polymers recently. This talk will particularly focus on zwitterionic phospholipid membranes, including vesicles. Membrane fusion and morphological changes of the lipid membranes are investigated in terms of free energy computation. A comparison of the CG-MD results with the conventional continuum model based on the Helfrich Hamiltonian elucidated non-trivial free energy contribution due to the conformational changes of lipids during the membrane deformation. The effects of the lipid components on the free energy barrier will be discussed. The effects of additives such as nanoparticles and peptides on the membrane properties will also be demonstrated.


(公開日: 2016年07月21日)