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제목 Exploring Interactions of Peptides and Surfactants with Biological Interfaces Using Molecular Dynamics Simulations
발표자 Hyonseok Hwang ( Kangwon National University ) 날짜 2018-12-05
Host KAIST Place #1501(E6-1)
Abstract Interactions of peptides and surfactants with biological Interfaces such as cell membranes and skins play a key role in biological processes such as ion and biomolecule transport in cells. In this talk, I will present molecular dynamics (MD) simulation study of three different types of interactions between peptides or surfactants with biological interface. In the first part of my talk, energetic and dynamics of transport of ions and glucose through cyclic peptide nanotubes (CPNs) are addressed. Potential of mean force (PMF) profiles and position-dependent diffusion coefficients of Na+ and K+ are calculated to elucidate the translocation of ions and glucose through CPNs in water and in hydrated DMPC bilayers. The second part focuses on the thermodynamic and structural properties of Gram-negative outer membranes and interactions of CPNs with the outer membranes. In the last part, the micelle formation of a kind of surfactants and interactions of the surfactant micelles with ceramide bilayers, which is a model membrane of skin lipids, are briefly addressed.

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