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Theory Seminer: Coarse-Grained Molecular Dynamics Simulation of Self-Assembled Macromolecules

Date : Thursday, August 4th, 2016 4:00 PM - 5:00 PM Place : Seminar Room 5 (A615), 6th Floor, ISSP Lecturer : Wataru Shinoda Affiliation : Department of Applied Chemistry, Nagoya University Committee Chair : Hiroshi NOGUCHI (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.


(Published on: Thursday July 21st, 2016)