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Structure Of Leucine Adsorbed On Polystyrene From Nonlinear Vibrational Spectroscopy Measurements, Molecular Dynamics Simulations, And Electronic Structure Calculations
S. Hall, Kailash C Jena, T. Trudeau, Dennis K. Hore
Published 2011 · Chemistry
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We have used a combination of sum-frequency generation spectroscopy, molecular dynamics simulations, and electronic structure calculations to arrive at a statistical picture of the orientation and conformation of a hydrophobic amino acid on a hydrophobic polymer surface. Vibrational sum frequency spectra of leucine adsorbed at the polystyrene–solution interface appear simple in that only a few vibrational bands are evident. However, electronic structure calculations reveal 10 normal modes in the C–H stretching region between 2800–3000 cm–1. Many of these modes are highly coupled and close in energy. Further, molecular dynamics simulations reveal that leucine adopts five conformations when adsorbed onto the surface, and has two primary preferences for the adsorbed orientation of each conformer. We have combined these results to provide a unified picture of the distribution of adsorbed molecular structures. This general approach is broadly applicable to systems where a simple correspondence between the spec...
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