Molecular dynamics (MD) simulation is very powerful tool to investigate aqueous interfacial structures in molecular resolution. MD simulation combined with vibrational sum frequency generation spectroscopy has opened a new avenue in the study of interfacial molecular structure. Here we focus on water structure at complex aqueous interfaces, such as lipid interfaces and polymer interfaces. Function of biological membrane mainly consisting of phospholipid molecules is influenced by water and solvated ions contacting with it. In particular, the specific interaction of cations near the bilayer headgroups has a strong effect on structure, dynamics, and stability of the membranes. In this talk, molecular structures at zwitterionic phospholipid/aqueous KCl, NaCl, and CaCl2 solution interfaces are discussed on the basis of MD simulation that reproduces experimentally observed interface-specific vibrational spectra. Biocompatibility of polymer is one of the crucial characteristic for biomedical application. Poly(2-methoxyethylacrylate) (PMEA) is known as the biocompatible (blood compatible, hemocompatible) materials that show low adsorption of proteins with low denaturation. Water-polymer interaction has been recognized to be vital for predicting the biocompatibility, because biological activity usually appears in aqueous environments. Here we focus on interfacial structure between water phase and solid polymers such as PMEA and poly(methyl methacrylate) (PMMA) that is less biocompatible than PMEA, particularly focusing on differences of molecular structures at both interfaces in terms of the experimentally measurable interface-specific nonlinear optical spectroscopy.

Molecular dynamics study of structure and vibrational spectra at aqueous lipid and polymer interfaces

2019 Fall National Meeting

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