120th General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Exhibition Hall 2+3
Time 10월 20일 (금요일) 13:00~14:30
Code PHYS.P-120
Subject Molecular Dynamics Simulation Study of Self-assembled Supramolecular Nanotubule
Authors YoungBeom Jo, JESEONG YOON, Seokmin Shin*
Department of Chemistry, Seoul National University, Korea
Abstract In recent experiments, diverse novel supramolecular nanotubules are prepared by adopting non-covalent bonding amphiphiles as the building block to mimic these biological structures. Despite this active experimental studies in preparing various self-assembled nanostructures, the focus is mainly on the achievement of diverse structures with certain geometries: how various interactions cooperatively drive the aggregation, how they optimize and stabilize the self-assembled structure are yet to be explained. To manipulate the size and shape of the assembled structures as we expect, we need to be able to control these interactions through qualitative and quantitative understanding of this process. For the purpose of identifying the exact geometry of self-assembled structure at molecular level and examining the stabilizing interactions and aggregation mechanism, molecular dynamics simulation can be a very useful tool. We performed molecular dynamics simulation on self-assembled supramolecular nanotubule constructed by bent-shaped rod amphiphile as a building block. By systematically examining from small aggregate composed of several molecules to fully constructed toroidal shape, we identified optimal structure consistent with experimental data. Energetic analyses are performed to figure out how cooperative contribution of various interactions select and stabilize the optimal structure. These interactions also play a role as a driving force to construct a nanotubule from small fragmental intermediates. Potential of mean force calculation could provide the mechanism of this assembly process. Our results suggest how molecular dynamics simulation could provide useful insights on principles governing the formation of such structures.
E-mail celebrimbor@snu.ac.kr